2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
Basic information
- CAS
161193-03-9- Standard SMILES
CSCCC(OC(C)=O)C(=O)O- InChIKey
UTGWZXSWRKCSSY-UHFFFAOYSA-N- Molecular formula
- C7H12O4S
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.04563003
Names & identifiers
- Preferred name
- 2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
- IUPAC
- 2-acetyloxy-4-methylsulfanylbutanoic acid
Names & synonyms
161193-03-9DTXSID109364672-(ACETYLOXY)-4-(METHYLSULFANYL)BUTANOIC ACIDRefChem:1061416DTXCID501365074CP 888952-(Acetyloxy)-4-(methylthio)butanoic acid2-acetoxy-4-(methylthio)butanoic acidButanoic acid, 2-(acetyloxy)-4-(methylthio)-SCHEMBL2820920UTGWZXSWRKCSSY-UHFFFAOYSA-N2-Acetoxy-4-(methylthio)butyric acid
Database identifiers
- CAS
161193-03-9- PubChem CID
- 3074728
- DTXSID
DTXSID10936467
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Related reactions
7 records
Compound notes
Loading…