Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45514
Common Name:	2-(Methylthio)ethanol
Systematic Name:	2-(methylsulfanyl)ethan-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	92.0296 (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:	C3H8OS
InChIKey:	WBBPRCNXBQTYLF-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thioethers [C0001202]
ClassyFire subclass:	Dialkylthioethers [C0003862]
ClassyFire direct parent:	Dialkylthioethers [C0003862]
MoNA MS spectra:	View MS spectra
SMILES:	CSCCO
Studies:	-

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External database links:

PubChem CID:	78925
CHEBI ID:	63861
HMDB ID:	HMDB0032425
Chemspider ID:	71259
MetaCyc ID:	CPD-7677

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