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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:16 UTC
Update Date2021-10-13 06:14:57 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?1563862108
Synonyms
ValueSource
Benzyl methyl sulphideGenerator
((methylthio)Methyl)-benzeneHMDB
((methylthio)Methyl)benzeneHMDB
1-Phenyl-2-thiapropaneHMDB
alpha-(methylthio)TolueneHMDB
BenzylmethylsulphideHMDB
FEMA 3597HMDB
Methyl benzyl sulfideHMDB
Methylsulfanyl-methyl-benzeneHMDB
MethylthiomethylbenzeneHMDB
N-CyclohexylformamideHMDB
PTFHMDB
Sulfide, benzyl methylHMDB
Sulfide, benzyl methyl (8ci)HMDB
[(Methylsulfanyl)methyl]benzeneHMDB
[(methylthio)Methyl]-benzeneHMDB
[(methylthio)Methyl]benzene, 9ciHMDB
[(Methylsulphanyl)methyl]benzeneGenerator
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
Disposition

Source

Route of exposure

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
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP10(2.73) g/LALOGPS
logP10(2.84) g/LChemAxon
logS10(-3) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.55 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.09731661259
DarkChem[M-H]-124.51831661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl methyl sulfideCSCC1=CC=CC=C11891.6Standard polar33892256
Benzyl methyl sulfideCSCC1=CC=CC=C11149.3Standard non polar33892256
Benzyl methyl sulfideCSCC1=CC=CC=C11192.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl methyl sulfide EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl methyl sulfide EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-05c9b097df7e509a98022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl methyl sulfide 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 - Benzyl methyl sulfide 10V, Negative-QTOFsplash10-0002-9000000000-f5a59dfa54d7ec7cef7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Negative-QTOFsplash10-000b-9200000000-f759e9fc190b16663df12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Negative-QTOFsplash10-0002-9000000000-c0e327144134520a8ee72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Negative-QTOFsplash10-000i-0900000000-b2ac18843ae69f673fdc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Negative-QTOFsplash10-000l-8900000000-9ae8b80d359052d46da82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Negative-QTOFsplash10-002f-9000000000-9ebdbd9383f7c84050f72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Positive-QTOFsplash10-000i-3900000000-4a8a11c76497eca3d1392016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Positive-QTOFsplash10-000f-9500000000-2693be72ed86c6b0f24a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Positive-QTOFsplash10-006x-9300000000-72a66583ec420a5494c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 10V, Positive-QTOFsplash10-0006-9100000000-4fa5fbb1338ed8ff842e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 20V, Positive-QTOFsplash10-0006-9000000000-6500f0be88be546e15b62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl methyl sulfide 40V, Positive-QTOFsplash10-0006-9100000000-183c81f6f4bd742be3b92021-09-25Wishart 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 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.. .