Metabolomics Structure Database

 
MW REGNO: 50599
Common Name:3-methylthiopropylamine
Systematic Name:3-(methylsulfanyl)propan-1-amine
RefMet Name:3-Methylthiopropylamine
Synonyms:3-(methylthio)-1-propanamine; 3-methylthiopropylamine [PubChem Synonyms]
Exact Mass:
105.0612 (neutral)    Calculate m/z:
Formula:C4H11NS
InChIKey:KKYSBGWCYXYOHA-UHFFFAOYSA-N
ClassyFire superclass:Organosulfur compounds [C0000004]
ClassyFire class:Thioethers [C0001202]
ClassyFire subclass:Dialkylthioethers [C0003862]
ClassyFire direct parent:Dialkylthioethers [C0003862]
SMILES:CSCCCN
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:77743
CHEBI ID:16696
Plant Metabolite Hub(Pmhub):MS000008011

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 107.27 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.02 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 0  
logP: 1.27  
Molar Refractivity: 33.03  
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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