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Showing metabocard for Ethyl 1-(propylthio)propyl disulfide (HMDB0033048)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:27 UTC
Update Date2023-02-21 17:23:01 UTC
HMDB IDHMDB0033048
Secondary Accession Numbers
  • HMDB33048
Metabolite Identification
Common NameEthyl 1-(propylthio)propyl disulfide
DescriptionEthyl 1-(propylthio)propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl 1-(propylthio)propyl disulfide has been detected, but not quantified in, fruits. This could make ethyl 1-(propylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 1-(propylthio)propyl disulfide.
Structure
Data?1677000181
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)


  Mrv0541 05061306532D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

HMDB0033048
     RDKit          3D
Ethyl 1-(propylthio)propyl disulfide
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5664    1.3753    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.4568   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.1163   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.1195   -1.2110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.7598   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.9710    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -3.0277    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.3995    0.9018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    1.7611   -0.0837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    1.0523   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    2.1223    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    0.9588    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    2.4057   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.4847    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.4800   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    1.0251   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    0.9041    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.8273    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.0007   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.6440    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.3990   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -3.0336   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -2.9559    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -4.0140    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    0.6093   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.1924    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.6841    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    2.8267    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    2.6190   -0.7637 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)


  Mrv0541 05061306532D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033048

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCSC(CC)SSCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S3/c1-4-7-9-8(5-2)11-10-6-3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
RUSQALPVLQHISO-UHFFFAOYSA-N

> <FORMULA>
C8H18S3

> <MOLECULAR_WEIGHT>
210.424

> <EXACT_MASS>
210.057062646

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.505841807575457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethyldisulfanyl)-1-(propylsulfanyl)propane

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.045665958666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethyldisulfanyl)-1-(propylsulfanyl)propane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

HMDB0033048
     RDKit          3D
Ethyl 1-(propylthio)propyl disulfide
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5664    1.3753    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.4568   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.1163   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.1195   -1.2110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.7598   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.9710    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -3.0277    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.3995    0.9018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    1.7611   -0.0837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    1.0523   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716    2.1223    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    0.9588    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    2.4057   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    1.4847    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.4800   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    1.0251   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    0.9041    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.8273    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -1.0007   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -1.6440    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -2.3990   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -3.0336   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088   -2.9559    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -4.0140    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    0.6093   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.1924    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.6841    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    2.8267    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610    2.6190   -0.7637 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.715   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.619   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.953   2.667   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       2.048   3.437   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.715   2.667   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3   10                                                       
CONECT    7    4    9                                                       
CONECT    8    5    9   11                                                  
CONECT    9    7    8                                                       
CONECT   10    6   11                                                       
CONECT   11    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

COMPND    HMDB0033048
HETATM    1  C1  UNL     1       4.566   1.375   0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.733   0.457  -0.825  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.444   0.116  -0.106  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.020   0.119  -1.211  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.324  -0.760  -0.345  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.308  -1.971   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.688  -3.028   0.678  1.00  0.00           C  
HETATM    8  S2  UNL     1      -0.973   0.399   0.902  1.00  0.00           S  
HETATM    9  S3  UNL     1      -2.288   1.761  -0.084  1.00  0.00           S  
HETATM   10  C7  UNL     1      -3.966   1.052  -0.176  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.972   2.122   0.183  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.569   0.959   0.267  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.607   2.406  -0.373  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.068   1.485   1.048  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.272  -0.480  -1.078  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.491   1.025  -1.758  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.265   0.904   0.658  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.575  -0.827   0.446  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.100  -1.001  -1.084  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.857  -1.644   1.194  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.006  -2.399  -0.470  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.543  -3.034  -0.012  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.009  -2.956   1.736  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.164  -4.014   0.598  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.159   0.609  -1.181  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.014   0.192   0.537  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.841   1.684   0.713  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.481   2.827   0.875  1.00  0.00           H  
HETATM   29  H18 UNL     1      -5.261   2.619  -0.764  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

CCCSC(CC)SSCC
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INCHI for HMDB0033048 (Ethyl 1-(propylthio)propyl disulfide)

InChI=1S/C8H18S3/c1-4-7-9-8(5-2)11-10-6-3/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 1-(propylthio)propyl disulphideGenerator
1-(Ethyldisulphanyl)-1-(propylsulphanyl)propaneHMDB
Chemical FormulaC8H18S3
Average Molecular Weight210.424
Monoisotopic Molecular Weight210.057062646
IUPAC Name1-(ethyldisulfanyl)-1-(propylsulfanyl)propane
Traditional Name1-(ethyldisulfanyl)-1-(propylsulfanyl)propane
CAS Registry Number183554-24-7
SMILES
CCCSC(CC)SSCC
InChI Identifier
InChI=1S/C8H18S3/c1-4-7-9-8(5-2)11-10-6-3/h8H,4-7H2,1-3H3
InChI KeyRUSQALPVLQHISO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.57 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP4.45ALOGPS
logP4.05ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.42 m³·mol⁻¹ChemAxon
Polarizability24.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.41631661259
DarkChem[M-H]-143.44931661259
DeepCCS[M+H]+149.70630932474
DeepCCS[M-H]-146.48830932474
DeepCCS[M-2H]-183.72430932474
DeepCCS[M+Na]+159.04830932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-154.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 1-(propylthio)propyl disulfideCCCSC(CC)SSCC1890.9Standard polar33892256
Ethyl 1-(propylthio)propyl disulfideCCCSC(CC)SSCC1421.7Standard non polar33892256
Ethyl 1-(propylthio)propyl disulfideCCCSC(CC)SSCC1491.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01uc-9800000000-15f4b66b897385645a902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 1-(propylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 10V, Positive-QTOFsplash10-01ti-9510000000-4519109cfc2010ea17322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 20V, Positive-QTOFsplash10-002f-9200000000-4c8ee59e6679c042f2c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 40V, Positive-QTOFsplash10-01r6-9100000000-d050312472882c130da82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 10V, Negative-QTOFsplash10-0560-6930000000-b500b1b9eafec2299f112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 20V, Negative-QTOFsplash10-004i-9500000000-ae71f9229595235968a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 40V, Negative-QTOFsplash10-003u-9100000000-99c5e9dd40a4db7adc762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 10V, Negative-QTOFsplash10-0bvl-9010000000-c6951f7d5d4efd710ce42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 20V, Negative-QTOFsplash10-0a6r-9000000000-c92a9a8e7412650c8e0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 40V, Negative-QTOFsplash10-06vi-9000000000-526863beeea506ba81562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 10V, Positive-QTOFsplash10-01yk-4900000000-2cf37d8dc12b58f7b7f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 20V, Positive-QTOFsplash10-03fr-9100000000-b0c479cebc55f5981a762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 1-(propylthio)propyl disulfide 40V, Positive-QTOFsplash10-03di-9000000000-f9e0109510f2023dea9e2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011041
KNApSAcK IDNot Available
Chemspider ID35013530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101415650
PDB IDNot Available
ChEBI ID174051
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .