Molecule ID: 563

IUPAC Name: 3-methylsulfanylpropanoic acid

Description: The molecule is a thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has a role as a phytotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-(methylthio)propionate.

SMILES: CSCCC(=O)O

SELFIES: [C][S][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

Molecular Properties:
- Polar Surface Area: 62.6 Ų
- LogP: 0.4