3-hydroxythiolane-3-carboxylic acid

• ChemBase ID: 245155
• Molecular Formular: C5H8O3S
• Molecular Mass: 148.18022
• Monoisotopic Mass: 148.01941512
• SMILES: C1(C(=O)O)(CCSC1)O
• Canonical SMILES: OC(=O)C1(O)CSCC1
• InChI: InChI=1S/C5H8O3S/c6-4(7)5(8)1-2-9-3-5/h8H,1-3H2,(H,6,7)
• InChIKey: CXLWIYNXEYYARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12974321
• PubChem SID: 164301065
• PubChem CID: 22134403

CALCULATED PROPERTIES

• Acid pKa: 3.6917796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9824018
• LogD (pH = 7.4): -3.4844203
• Log P: -0.17565358
• Molar Refractivity: 34.1274 cm^3
• Polarizability: 13.516265 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%