ethanethioic O-acid

• ChemBase ID: 180140
• Molecular Formular: C2H4OS
• Molecular Mass: 76.11756
• Monoisotopic Mass: 75.99828575
• SMILES: C(=S)(O)C
• Canonical SMILES: CC(=S)O
• InChI: InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
• InChIKey: DUYAAUVXQSMXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethanethioic O-acid
• IUPAC Traditional name: ethanethioic O-acid
• Synonyms: Thioacetic acid

Database IDs

• CAS Number: 507-09-5
• PubChem SID: 164236050
• PubChem CID: 10484

CALCULATED PROPERTIES

• Acid pKa: 4.427926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.43935055
• LogD (pH = 7.4): -2.1997945
• Log P: 0.6665239
• Molar Refractivity: 20.6346 cm^3
• Polarizability: 8.297256 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true