N-[(3S)-4-oxothiolan-3-yl]benzamide

• ChemBase ID: 121926
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C(=O)(N[C@H]1C(=O)CSC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1CSCC1=O
• InChI: InChI=1S/C11H11NO2S/c13-10-7-15-6-9(10)12-11(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)/t9-/m1/s1
• InChIKey: NIXOCXSONMLYOE-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-4-oxothiolan-3-yl]benzamide
• IUPAC Traditional name: N-[(3S)-4-oxothiolan-3-yl]benzamide
• Synonyms: (S)-N-(4-oxotetrahydrothiophen-3-yl)benzamide

Database IDs

• PubChem SID: 162216279
• PubChem CID: 759811

CALCULATED PROPERTIES

• Acid pKa: 15.048292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2494915
• LogD (pH = 7.4): 1.2494916
• Log P: 1.2494916
• Molar Refractivity: 60.1285 cm^3
• Polarizability: 22.94335 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true