Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45055
Common Name:	3-(Methylthio)-1-propanol
Systematic Name:	3-(methylsulfanyl)propan-1-ol
RefMet Name:	3-(Methylthio)-1-propanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	106.0452 (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:	C4H10OS
InChIKey:	CZUGFKJYCPYHHV-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:	CSCCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10448
CHEBI ID:	49019
HMDB ID:	HMDB0031716
Chemspider ID:	10016
MetaCyc ID:	CPD-7037
Plant Metabolite Hub(Pmhub):	MS000218747

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