Metabolomics Structure Database

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:
ClassyFire superclass:Organosulfur compounds [C0000004]
ClassyFire class:Thioethers [C0001202]
ClassyFire subclass:Dialkylthioethers [C0003862]
ClassyFire direct parent:Dialkylthioethers [C0003862]
Massbank MS spectra:View MS spectra

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External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 5  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 87.76 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 0.91  
Molar Refractivity: 26.45  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 3  

Human Pathway links:

REACTOME pathways containing this metabolite


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