Metabolomics Structure Database

 
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:
Formula:C4H10OS
InChIKey:CZUGFKJYCPYHHV-UHFFFAOYSA-N
ClassyFire superclass:Organosulfur compounds [C0000004]
ClassyFire class:Thioethers [C0001202]
ClassyFire subclass:Dialkylthioethers [C0003862]
ClassyFire direct parent:Dialkylthioethers [C0003862]
Massbank MS spectra:View MS spectra
SMILES:CSCCCO
Studies:Available studies (via RefMet name)

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External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 105.06 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 1.30  
Molar Refractivity: 31.06  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 4  

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

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