Structure database (LMSD)

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LM IDLMFA01130006
Common Name3-methyl-thiopropionic acid
Systematic Name3-(methyl-sulfanyl)-propanoic acid
Synonyms-
Exact Mass
120.0245 (neutral)    Calculate m/z:
FormulaC4H8O2S
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassThia fatty acids [FA0113]
PubChem CID563
KEGG IDC08276
HMDB IDHMDB0001527
CHEBI ID1438
InChIKeyCAOMCZAIALVUPA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
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SMILES
C(=O)(O)CCSC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
111.21Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.11Molar
Refractivity
31.12