Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060170
Common Name2-oxo-4-methylthio-butanoic acid
Systematic Name2-oxo-4-methylthio-butanoic acid
Synonyms4-Methylthio-2-oxobutanoic acid
Exact Mass
148.0194 (neutral)    Calculate m/z:
FormulaC5H8O3S
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
Alternative ClassesThia fatty acids[FA0113]
PubChem CID473
KEGG IDC01180
HMDB IDHMDB0001553
CHEBI ID33574
InChIKeySXFSQZDSUWACKX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
SMILESC(=O)(CCSC)C(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
134.66Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP0.68Molar
Refractivity
36.13