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Showing metabocard for Benzyl methyl sulfide (HMDB0031314)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031314
Secondary Accession Numbers
  • HMDB31314
Metabolite Identification
Common NameBenzyl methyl sulfide
DescriptionBenzyl methyl sulfide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl methyl sulfide is a beef, burnt, and chicken tasting compound. Benzyl methyl sulfide has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make benzyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Benzyl methyl sulfide.
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031314 (Benzyl methyl sulfide)

  Mrv1652307171819252D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031314 (Benzyl methyl sulfide)

HMDB0031314
     RDKit          3D
Benzyl methyl sulfide
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9257   -0.4415    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.2310    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.3205   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.5421   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1418    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    0.4576    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.8617    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.4963   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.7763   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.8361    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.4093    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.1306    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.3882   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.9441   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.1946    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.9641    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.4250    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.5323   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.2749   -1.2483 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0031314 (Benzyl methyl sulfide)

  Mrv1652307171819252D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031314

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

> <INCHI_KEY>
OFQPKKGMNWASPN-UHFFFAOYSA-N

> <FORMULA>
C8H10S

> <MOLECULAR_WEIGHT>
138.23

> <EXACT_MASS>
138.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.020017214244465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(methylsulfanyl)methyl]benzene

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.8442746546666666

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.5535

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (methylthio)methyl -

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031314 (Benzyl methyl sulfide)

HMDB0031314
     RDKit          3D
Benzyl methyl sulfide
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9257   -0.4415    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.2310    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.3205   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    0.5421   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.1418    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    0.4576    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.8617    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.4963   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.7763   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -0.8361    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.4093    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.1306    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.3882   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.9441   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.1946    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.9641    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.4250    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.5323   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.2749   -1.2483 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0031314 (Benzyl methyl sulfide)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    8    9                                                       
CONECT    8    5    6    7                                                  
CONECT    9    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031314 (Benzyl methyl sulfide)

COMPND    HMDB0031314
HETATM    1  C1  UNL     1       2.926  -0.442   0.725  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.260   1.231   0.588  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.992   1.321  -0.674  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.231   0.542  -0.348  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.279   1.142   0.352  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.428   0.458   0.674  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.570  -0.862   0.303  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.541  -1.496  -0.400  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.408  -0.776  -0.701  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.817  -0.836   1.774  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.021  -0.409   0.519  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.424  -1.131   0.013  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.724   2.388  -0.905  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.432   0.944  -1.623  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.163   2.195   0.646  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.215   0.964   1.218  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.470  -1.425   0.546  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.679  -2.532  -0.677  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.388  -1.275  -1.248  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0031314 (Benzyl methyl sulfide)

CSCC1=CC=CC=C1
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INCHI for HMDB0031314 (Benzyl methyl sulfide)

InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H10S
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
IUPAC Name[(methylsulfanyl)methyl]benzene
Traditional Namebenzene, (methylthio)methyl -
CAS Registry Number766-92-7
SMILES
CSCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI KeyOFQPKKGMNWASPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling Point196.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility486.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.173 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB003371
KNApSAcK IDNot Available
Chemspider ID12475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13016
PDB IDPTF
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037001
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.. .