thiolane-2-carboxylic acid

• ChemBase ID: 275133
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: C(=O)(C1SCCC1)O
• Canonical SMILES: OC(=O)C1CCCS1
• InChI: InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)
• InChIKey: MZOYMQRKTJRHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolane-2-carboxylic acid
• IUPAC Traditional name: THTC
• Synonyms: tetrahydro-2-thiophenecarboxylic acid; thiolane-2-carboxylic acid

Database IDs

• CAS Number: 19418-11-2
• MDL Number: MFCD11520782
• PubChem SID: 164331043
• PubChem CID: 443066

CALCULATED PROPERTIES

• Acid pKa: 4.2588263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3589734
• LogD (pH = 7.4): -2.0883768
• Log P: 0.9042047
• Molar Refractivity: 32.4594 cm^3
• Polarizability: 12.834099 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%