1,2-dithiolane-4-carboxylic acid

• ChemBase ID: 125958
• Molecular Formular: C4H6O2S2
• Molecular Mass: 150.21924
• Monoisotopic Mass: 149.98092143
• SMILES: O=C(O)C1CSSC1
• Canonical SMILES: OC(=O)C1CSSC1
• InChI: InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
• InChIKey: AYGMEFRECNWRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dithiolane-4-carboxylic acid
• IUPAC Traditional name: asparagusic acid
• Synonyms: Asparagusic acid

Database IDs

• CAS Number: 2224-02-4
• PubChem SID: 162220301
• PubChem CID: 16682
• CHEBI ID: 18091
• Chemspider ID: 15819
• KEGG ID: C01892
• Wikipedia Title: Asparagusic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9831958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73122627
• LogD (pH = 7.4): -2.3742335
• Log P: 0.79439545
• Molar Refractivity: 35.9635 cm^3
• Polarizability: 14.111262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless solid
• Melting Point: 75.7–76.5 °C
• Boiling Point: 323.9 °C @ 760mmHg
• Flash Point: 149.7 °C
• Density: 1.50cg/cm3