Showing metabocard for Benzyl methyl sulfide (BMDB0062276)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:25:05 UTC
Update Date2020-05-05 18:40:41 UTC
MCDB ID BMDB0062276
Secondary Accession Numbers
  • BMDB62276
Metabolite Identification
Common NameBenzyl methyl sulfide
DescriptionBenzyl methyl sulfide, also known as 1-phenyl-2-thiapropane or alpha-(methylthio)toluene, 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 exists as a solid, possibly soluble (in water), and possibly neutral molecule.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.73ALOGPS
logP2.84ChemAxon
logS-3ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-55d88a5b25c7e51568412018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-05c9b097df7e509a98022017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3900000000-4a8a11c76497eca3d1392016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9500000000-2693be72ed86c6b0f24a2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9300000000-72a66583ec420a5494c62016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-f5a59dfa54d7ec7cef7f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9200000000-f759e9fc190b16663df12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-c0e327144134520a8ee72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9100000000-4fa5fbb1338ed8ff842e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6500f0be88be546e15b62021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-183c81f6f4bd742be3b92021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b2ac18843ae69f673fdc2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-8900000000-9ae8b80d359052d46da82021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-9ebdbd9383f7c84050f72021-09-25View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0031314
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]