5-oxothiolane-3-carboxylic acid

• ChemBase ID: 237491
• Molecular Formular: C5H6O3S
• Molecular Mass: 146.16434
• Monoisotopic Mass: 146.00376505
• SMILES: C1(C(=O)O)CC(=O)SC1
• Canonical SMILES: O=C1SCC(C1)C(=O)O
• InChI: InChI=1S/C5H6O3S/c6-4-1-3(2-9-4)5(7)8/h3H,1-2H2,(H,7,8)
• InChIKey: QLISCFVTVRXTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxothiolane-3-carboxylic acid
• IUPAC Traditional name: 5-oxothiolane-3-carboxylic acid
• Synonyms: 5-oxothiolane-3-carboxylic acid

Database IDs

• MDL Number: MFCD03426805
• PubChem SID: 164293401
• PubChem CID: 3153957

CALCULATED PROPERTIES

• Acid pKa: 3.7237208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5968341
• LogD (pH = 7.4): -3.1167057
• Log P: 0.17905483
• Molar Refractivity: 32.7389 cm^3
• Polarizability: 13.021252 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%