1,1-dioxo-1λ6,2-thiazolidine-3-carboxylic acid

• ChemBase ID: 293690
• Molecular Formular: C4H7NO4S
• Molecular Mass: 165.16768
• Monoisotopic Mass: 165.00957871
• SMILES: O=C(C1CCS(=O)(=O)N1)O
• Canonical SMILES: OC(=O)C1CCS(=O)(=O)N1
• InChI: InChI=1S/C4H7NO4S/c6-4(7)3-1-2-10(8,9)5-3/h3,5H,1-2H2,(H,6,7)
• InChIKey: CKMPIUWDWKULKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6,2-thiazolidine-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-1λ^6,2-thiazolidine-3-carboxylic acid
• Synonyms: Isothiazolidine-3-carboxylic acid 1,1-dioxide

Database IDs

• CAS Number: 1146957-01-8
• PubChem SID: 180679221
• PubChem CID: 495758

CALCULATED PROPERTIES

• Acid pKa: 2.9077733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.126849
• LogD (pH = 7.4): -5.065529
• Log P: -1.5810099
• Molar Refractivity: 31.8137 cm^3
• Polarizability: 13.483008 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%