2-chloro-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide

• ChemBase ID: 82343
• Molecular Formular: C11H12ClNOS2
• Molecular Mass: 273.80208
• Monoisotopic Mass: 273.00488369
• SMILES: S1C(c2ccc(cc2)NC(=O)CCl)SCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C11H12ClNOS2/c12-7-10(14)13-9-3-1-8(2-4-9)11-15-5-6-16-11/h1-4,11H,5-7H2,(H,13,14)
• InChIKey: YHCXBBFSJITFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(1,3-dithiolan-2-yl)phenyl]acetamide
• Synonyms: N1-[4-(1,3-dithiolan-2-yl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00122912
• PubChem SID: 162069462
• PubChem CID: 2778402

CALCULATED PROPERTIES

• Acid pKa: 13.463743
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8145487
• LogD (pH = 7.4): 2.8145485
• Log P: 2.8145487
• Molar Refractivity: 73.5576 cm^3
• Polarizability: 27.965475 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true