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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:39:04 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040114

Secondary Accession Numbers

HMDB40114

Metabolite Identification

Common Name

2-Octyl-4-propylthiazole

Description

2-Octyl-4-propylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 2-Octyl-4-propylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040114
     RDKit          3D
2-Octyl-4-propylthiazole
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.4314   -1.8384   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.8490   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -0.0050    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.7387    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.6267   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.4131   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.4850    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.2271    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.1274    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.5342   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -0.4039    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1014   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.0539   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -1.3566    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.7112    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.3652    2.0184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.3295   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5428   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -2.3598    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.3021   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -1.4223   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -0.6356    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    0.7860    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -0.0223    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.2867    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.9577   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.3415   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.0516   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.0802    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.8227   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.9071    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.7962   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.7983    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6323   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.3539   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.8788    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -2.5394   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.2425    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.3264    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -1.9711    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.4672    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061311382D          

 16 16  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    4.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    4.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040114

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=NC(CCC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NS/c1-3-5-6-7-8-9-11-14-15-13(10-4-2)12-16-14/h12H,3-11H2,1-2H3

> <INCHI_KEY>
CPGDWBVMCYVDOC-UHFFFAOYSA-N

> <FORMULA>
C14H25NS

> <MOLECULAR_WEIGHT>
239.42

> <EXACT_MASS>
239.170770495

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.874010572154123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-octyl-4-propyl-1,3-thiazole

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.399525844999999

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.225956204738018

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
71.75939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octyl-4-propyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040114
     RDKit          3D
2-Octyl-4-propylthiazole
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.4314   -1.8384   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.8490   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -0.0050    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.7387    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.6267   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.4131   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.4850    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.2271    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.1274    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.5342   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -0.4039    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1014   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.0539   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -1.3566    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.7112    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.3652    2.0184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.3295   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5428   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -2.3598    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.3021   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -1.4223   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -0.6356    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    0.7860    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -0.0223    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.2867    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.9577   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.3415   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.0516   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.0802    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.8227   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.9071    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.7962   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.7983    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6323   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.3539   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.8788    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -2.5394   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.2425    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.3264    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -1.9711    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.4672    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.018   9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.487   8.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.019  11.164   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0       9.773   9.006   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4   13                                                       
CONECT   11    9   14                                                       
CONECT   12   13   16                                                       
CONECT   13   10   12   15                                                  
CONECT   14   11   15   16                                                  
CONECT   15   13   14                                                       
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0040114
HETATM    1  C1  UNL     1      -3.431  -1.838  -0.618  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.565  -0.849  -0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.734  -0.005   0.387  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.459   0.739   0.686  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.120   1.627  -0.468  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.865   2.413  -0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.731   1.485   0.057  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.576   2.227   0.340  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.598   1.127   0.548  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.366   0.534  -0.320  1.00  0.00           N  
HETATM   11  C10 UNL     1       3.192  -0.404   0.068  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.074  -1.101  -0.948  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.991  -2.054  -0.280  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.937  -1.357   0.697  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.197  -0.711   1.403  1.00  0.00           C  
HETATM   16  S1  UNL     1       2.016   0.365   2.018  1.00  0.00           S  
HETATM   17  H1  UNL     1      -2.460  -1.329  -0.705  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.480  -2.543  -1.499  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.588  -2.360   0.340  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.358  -0.302  -1.765  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.518  -1.422  -0.990  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.049  -0.636   1.241  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.519   0.786   0.230  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.666  -0.022   0.851  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.600   1.287   1.634  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.893   0.958  -1.353  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.922   2.341  -0.716  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.612   3.052  -1.056  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.022   3.080   0.700  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.545   0.823  -0.795  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.927   0.907   1.009  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.905   2.796  -0.528  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.467   2.798   1.272  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.472  -1.632  -1.689  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.682  -0.354  -1.495  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.476  -2.879   0.255  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.618  -2.539  -1.051  1.00  0.00           H  
HETATM   38  H22 UNL     1       6.957  -1.243   0.212  1.00  0.00           H  
HETATM   39  H23 UNL     1       5.627  -0.326   0.914  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.106  -1.971   1.602  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.809  -1.467   1.924  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   38   39   40
CONECT   15   16   41
END

HMDB0040114
     RDKit          3D
2-Octyl-4-propylthiazole
 41 41  0  0  0  0  0  0  0  0999 V2000
   -3.4314   -1.8384   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.8490   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -0.0050    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.7387    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.6267   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    2.4131   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.4850    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.2271    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.1274    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.5342   -0.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -0.4039    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1014   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.0539   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -1.3566    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.7112    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.3652    2.0184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.3295   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -2.5428   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -2.3598    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.3021   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -1.4223   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -0.6356    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    0.7860    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -0.0223    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.2867    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.9577   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.3415   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.0516   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    3.0802    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.8227   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.9071    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.7962   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    2.7983    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6323   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.3539   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -2.8788    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -2.5394   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -1.2425    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -0.3264    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -1.9711    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.4672    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  2  0
 15 16  1  0
 16  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₅NS

Average Molecular Weight

239.42

Monoisotopic Molecular Weight

239.170770495

IUPAC Name

2-octyl-4-propyl-1,3-thiazole

Traditional Name

2-octyl-4-propyl-1,3-thiazole

CAS Registry Number

96693-82-2

SMILES

CCCCCCCCC1=NC(CCC)=CS1

InChI Identifier

InChI=1S/C14H25NS/c1-3-5-6-7-8-9-11-14-15-13(10-4-2)12-16-14/h12H,3-11H2,1-2H3

InChI Key

CPGDWBVMCYVDOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040114)
Cell membrane (HMDB: HMDB0040114)

Source

Exogenous

Exogenous (HMDB: HMDB0040114)

Food

Food (HMDB: HMDB0040114)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040114)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.075 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	6.26	ALOGPS
logP	5.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	71.76 m³·mol⁻¹	ChemAxon
Polarizability	30.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.215	31661259
DarkChem	[M-H]-	157.625	31661259
DeepCCS	[M+H]+	162.918	30932474
DeepCCS	[M-H]-	158.899	30932474
DeepCCS	[M-2H]-	196.479	30932474
DeepCCS	[M+Na]+	172.142	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	164.7	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	165.8	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.69 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8224 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	38.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2623.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	805.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	299.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	502.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	486.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	990.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	933.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1990.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	658.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2004.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	688.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	524.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	643.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	725.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Octyl-4-propylthiazole	CCCCCCCCC1=NC(CCC)=CS1	2056.2	Standard polar	33892256
2-Octyl-4-propylthiazole	CCCCCCCCC1=NC(CCC)=CS1	1775.8	Standard non polar	33892256
2-Octyl-4-propylthiazole	CCCCCCCCC1=NC(CCC)=CS1	1739.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-9420000000-6cbe4a9211c88a9d89a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Octyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 10V, Positive-QTOF	splash10-0006-0090000000-264a4a7c197f1cce30e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 20V, Positive-QTOF	splash10-0006-9680000000-988a49ce9ee4c8996084	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 40V, Positive-QTOF	splash10-0k96-9200000000-313188f9edafa86130d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 10V, Negative-QTOF	splash10-000i-0790000000-00f36b829163e24ca7f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 20V, Negative-QTOF	splash10-000i-0290000000-0d5fa05eb7ee2cf4b5ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 40V, Negative-QTOF	splash10-053r-9500000000-b776d4257b6592fe2693	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 10V, Negative-QTOF	splash10-000i-0090000000-14f07704eeb5c401370d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 20V, Negative-QTOF	splash10-000i-0190000000-4cd0f84e6f1202d5618b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 40V, Negative-QTOF	splash10-0077-8900000000-6b191190bb3c990a25a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 10V, Positive-QTOF	splash10-0006-0090000000-5c522b1c0a92053ef7d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 20V, Positive-QTOF	splash10-052f-9360000000-1b1200c5d6ec364db616	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Octyl-4-propylthiazole 40V, Positive-QTOF	splash10-052f-9800000000-874f41bd669be883eb4d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019801

KNApSAcK ID

Not Available

Chemspider ID

30777476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86124626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Octyl-4-propylthiazole (HMDB0040114)

MOL for HMDB0040114 (2-Octyl-4-propylthiazole)

3D MOL for HMDB0040114 (2-Octyl-4-propylthiazole)

3D SDF for HMDB0040114 (2-Octyl-4-propylthiazole)

3D-SDF for HMDB0040114 (2-Octyl-4-propylthiazole)

PDB for HMDB0040114 (2-Octyl-4-propylthiazole)

3D PDB for HMDB0040114 (2-Octyl-4-propylthiazole)

SMILES for HMDB0040114 (2-Octyl-4-propylthiazole)

INCHI for HMDB0040114 (2-Octyl-4-propylthiazole)

Structure for HMDB0040114 (2-Octyl-4-propylthiazole)

3D Structure for HMDB0040114 (2-Octyl-4-propylthiazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra