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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:23:51 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037153

Secondary Accession Numbers

HMDB37153

Metabolite Identification

Common Name

S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate

Description

S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is a roasted tasting compound. Based on a literature review very few articles have been published on S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate.

Structure

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

HMDB0037153
     RDKit          3D
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3439   -0.5554   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.3754   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.8570   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.4270    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -0.7304    1.1281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5489    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4496   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5365    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.0079    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.4348   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.8292   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    0.3059    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.9904    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.3114    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.3226   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    0.4184   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -0.7279   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.4587   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.5651    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0779    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.0194    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.8378   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -1.5317   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.0341    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.0657   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.7358   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2448   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0756    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.6789    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.6418    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END


  Mrv0541 05061309362D          

 14 14  0  0  0  0            999 V2000
   -2.6776    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037153

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)SC1=C(C)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

> <INCHI_KEY>
XFNLWIPNTYNNJX-UHFFFAOYSA-N

> <FORMULA>
C11H16O2S

> <MOLECULAR_WEIGHT>
212.309

> <EXACT_MASS>
212.087100446

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.921246057397724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.026553076

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7013771279023824

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
60.223000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037153
     RDKit          3D
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3439   -0.5554   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.3754   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.8570   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.4270    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -0.7304    1.1281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5489    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4496   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5365    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.0079    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.4348   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.8292   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    0.3059    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.9904    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.3114    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.3226   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    0.4184   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -0.7279   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.4587   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.5651    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0779    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.0194    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.8378   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -1.5317   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.0341    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.0657   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.7358   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2448   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0756    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.6789    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.6418    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  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      -4.998   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.664   7.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.639   6.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.687   8.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.331   4.882   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.077   5.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.664   5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.108   6.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.831   7.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.670   5.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.997   5.652   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.997   7.192   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.338   7.504   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       0.337   4.882   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    7   11                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    6   13                                                  
CONECT    9    4   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    5   12   14                                                  
CONECT   12   11                                                            
CONECT   13    8    9                                                       
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037153
HETATM    1  C1  UNL     1      -4.344  -0.555  -2.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.397  -0.375  -0.962  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.116  -0.857  -0.826  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.650  -0.427   0.390  1.00  0.00           C  
HETATM    5  S1  UNL     1      -0.056  -0.730   1.128  1.00  0.00           S  
HETATM    6  C5  UNL     1       1.111   0.549   0.668  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.739   1.450  -0.059  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.500   0.536   1.145  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.471  -0.008   0.151  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.060  -1.435  -0.158  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.551   0.829  -1.106  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.680   0.306   0.947  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.652   0.990   2.289  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.694   0.311   0.114  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.029  -1.323  -2.803  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.388   0.418  -2.637  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.367  -0.728  -1.700  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.598  -1.459  -1.554  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.846   1.565   1.453  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.593  -0.078   2.071  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.477  -0.019   0.608  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.560  -1.838  -1.058  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.952  -1.532  -0.276  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.332  -2.034   0.744  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.553   1.066  -1.471  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.162   1.736  -0.919  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.124   0.245  -1.881  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.742   2.076   2.141  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.753   0.679   2.844  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.563   0.642   2.814  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5   12   12
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   19   20
CONECT    9   10   11   21
CONECT   10   22   23   24
CONECT   11   25   26   27
CONECT   12   13   14
CONECT   13   28   29   30
END

HMDB0037153
     RDKit          3D
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.3439   -0.5554   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -0.3754   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.8570   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.4270    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -0.7304    1.1281 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.5489    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.4496   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.5365    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.0079    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.4348   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.8292   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    0.3059    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    0.9904    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.3114    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.3226   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    0.4184   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -0.7279   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.4587   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.5651    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.0779    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.0194    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -1.8378   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522   -1.5317   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.0341    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.0657   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.7358   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2448   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0756    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.6789    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    0.6418    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioic acid	Generator
2,5-Dimethyl-3-(thioisovaleryl)furan	HMDB
2,5-Dimethyl-3-thioisovaleryl furan	HMDB
2,5-Dimethyl-3-thioisovalerylfuran	HMDB
3-(isovalerylthio)-2,5-Dimethylfuran	HMDB
FEMA 3482	HMDB
Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl ester	HMDB
S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate	HMDB
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate	HMDB
S-(2,5-Dimethyl-3-furyl) thioisovalerate	HMDB
1-[(2,5-Dimethylfuran-3-yl)sulphanyl]-3-methylbutan-1-one	Generator

Chemical Formula

C₁₁H₁₆O₂S

Average Molecular Weight

212.309

Monoisotopic Molecular Weight

212.087100446

IUPAC Name

1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

Traditional Name

1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one

CAS Registry Number

55764-28-8

SMILES

CC(C)CC(=O)SC1=C(C)OC(C)=C1

InChI Identifier

InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

InChI Key

XFNLWIPNTYNNJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Fatty acyl thioester
Furan
Heteroaromatic compound
Carbothioic s-ester
Thiocarboxylic acid ester
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Roasted

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037153)
Cell membrane (HMDB: HMDB0037153)

Source

Exogenous

Exogenous (HMDB: HMDB0037153)

Food

Food (HMDB: HMDB0037153)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037153)

Biological role

Nutrient (HMDB: HMDB0037153)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	124.00 to 125.00 °C. @ 6.00 mm Hg	The Good Scents Company Information System
Water Solubility	12.94 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.088 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.09	ALOGPS
logP	3.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.22 m³·mol⁻¹	ChemAxon
Polarizability	23.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	150.221	31661259
DarkChem	[M-H]-	146.863	31661259
DeepCCS	[M+H]+	157.077	30932474
DeepCCS	[M-H]-	153.593	30932474
DeepCCS	[M-2H]-	190.337	30932474
DeepCCS	[M+Na]+	165.875	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	149.3	32859911
AllCCS	[M+Na-2H]-	150.2	32859911
AllCCS	[M+HCOO]-	151.2	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.	6.42 minutes	32390414
Predicted by Siyang on May 30, 2022	22.041 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2397.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	824.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	310.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	549.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	875.0 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	1013.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	351.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1763.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	673.5 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	2016.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	656.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	571.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	632.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	707.7 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	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate	CC(C)CC(=O)SC1=C(C)OC(C)=C1	1882.3	Standard polar	33892256
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate	CC(C)CC(=O)SC1=C(C)OC(C)=C1	1426.6	Standard non polar	33892256
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate	CC(C)CC(=O)SC1=C(C)OC(C)=C1	1451.8	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 - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9600000000-b3f84a5405fc9b270e05	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 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 - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Positive-QTOF	splash10-01t9-2940000000-4869c3cf256e32248c77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Positive-QTOF	splash10-0005-9720000000-70ecc300abd53f2e4792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Positive-QTOF	splash10-000i-9200000000-1f378596a55910a0ed51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Negative-QTOF	splash10-01t9-4940000000-f37e1464aa83ceb37145	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Negative-QTOF	splash10-057i-9600000000-32b4ff437fc962a3ddc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Negative-QTOF	splash10-015c-9100000000-d0e096f1f835b6bbb4f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Positive-QTOF	splash10-004l-7910000000-c706a975f5dd90b54511	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Positive-QTOF	splash10-004r-8900000000-656eeefca05c8f132ec7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Positive-QTOF	splash10-00mp-9200000000-71ea3bae5ae440c0b8ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 10V, Negative-QTOF	splash10-004i-0910000000-d1c536f27ef5492dbc8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 20V, Negative-QTOF	splash10-003r-8900000000-6ce6cea27bf4fb789776	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate 40V, Negative-QTOF	splash10-014l-9100000000-305eec6480d28af69861	2021-09-22	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

FDB016148

KNApSAcK ID

Not Available

Chemspider ID

37932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41570

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036451

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 S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate (HMDB0037153)

MOL for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

3D MOL for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

3D SDF for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

3D-SDF for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

PDB for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

3D PDB for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

SMILES for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

INCHI for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

Structure for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

3D Structure for HMDB0037153 (S-2,5-Dimethyl-3-furanyl 3-methylbutanethioate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra