3- (Methylthio) propionic acid

Chemical Information
3-(methylthio)propionic acid 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 is functionally related to a propionic acid. It is a conjugate acid of a 3-(methylthio)propionate.
| CAS Number | 646-01-5 |
| PubChem CID | 563 |
| IUPAC Name | 3-methylsulfanylpropanoic acid |
| Molecular Formula | C4H8O2S |
| Molecular Weight | 120.17 |
| XLogP | 0.4 |
| Topological Polar Surface Area | 62.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 62 |
| Property | Value |
|---|---|
| Molecular Weight | 120.17 |
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 120.02450067 |
| Monoisotopic Mass | 120.02450067 |
| Topological Polar Surface Area | 62.6 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 62.7 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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