Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44813
Common Name:	Benzyl methyl sulfide
Systematic Name:	[(methylsulfanyl)methyl]benzene
RefMet Name:	Benzyl methyl sulfide
Synonyms:	[PubChem Synonyms]
Exact Mass:	138.0503 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H10S
InChIKey:	OFQPKKGMNWASPN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzene and substituted derivatives [C0002279]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CSCc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13016
HMDB ID:	HMDB0031314
Chemspider ID:	12475
EPA CompTox DB:	DTXCID0047905
Plant Metabolite Hub(Pmhub):	MS000169851

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y