Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50543
Common Name:	Ethanethioic S-acid
Systematic Name:	ethanethioic S-acid
RefMet Name:	Ethanethioic S-acid
Synonyms:	CH3COSH; acetyl mercaptan; thioacetic S-acid [PubChem Synonyms]
Exact Mass:	75.9983 (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:	C2H4OS
InChIKey:	DUYAAUVXQSMXQP-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carbothioic S-acids [C0003107]
ClassyFire subclass:	Carbothioic S-acids [C0003107]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10484
CHEBI ID:	16555
HMDB ID:	HMDB0031188
Plant Metabolite Hub(Pmhub):	MS000017370

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