Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46440
Common Name:	1-Propanethiol
Systematic Name:	propane-1-thiol
RefMet Name:	1-Propanethiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	76.0347 (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:	C3H8S
InChIKey:	SUVIGLJNEAMWEG-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thiols [C0002485]
ClassyFire subclass:	Alkylthiols [C0001212]
ClassyFire direct parent:	Alkylthiols [C0001212]
Massbank MS spectra:	View MS spectra
SMILES:	CCCS
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7848
CHEBI ID:	8473
HMDB ID:	HMDB0034238
KEGG ID:	C08390
Chemspider ID:	7560
EPA CompTox DB:	DTXCID506750
Plant Metabolite Hub(Pmhub):	MS000019875
PhytoHub ID:	PHUB000762

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