4-oxothiolane-3-carboxamide

• ChemBase ID: 121927
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: C1(C(=O)N)C(=O)CSC1
• Canonical SMILES: NC(=O)C1CSCC1=O
• InChI: InChI=1S/C5H7NO2S/c6-5(8)3-1-9-2-4(3)7/h3H,1-2H2,(H2,6,8)
• InChIKey: GRLSPIFOIDNFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxothiolane-3-carboxamide
• IUPAC Traditional name: 4-oxothiolane-3-carboxamide
• Synonyms: 4-oxotetrahydrothiophene-3-carboxamide

Database IDs

• PubChem SID: 162216280
• PubChem CID: 3095712

CALCULATED PROPERTIES

• Acid pKa: 12.260737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5178456
• LogD (pH = 7.4): -0.5178514
• Log P: -0.5178455
• Molar Refractivity: 34.9784 cm^3
• Polarizability: 13.628584 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true