thiolane-3-carboxylic acid

• ChemBase ID: 274313
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: C(=O)(C1CSCC1)O
• Canonical SMILES: OC(=O)C1CSCC1
• InChI: InChI=1S/C5H8O2S/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
• InChIKey: BSNQHVPRAPQLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolane-3-carboxylic acid
• IUPAC Traditional name: thiolane-3-carboxylic acid
• Synonyms: thiolane-3-carboxylic acid

Database IDs

• MDL Number: MFCD11847784
• PubChem SID: 164330223
• PubChem CID: 13581851

CALCULATED PROPERTIES

• Acid pKa: 4.4247484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30832085
• LogD (pH = 7.4): -2.0683284
• Log P: 0.80047303
• Molar Refractivity: 32.617 cm^3
• Polarizability: 12.83017 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.336

Product Information

• Purity: 95%