2-{[4-(3-acetylphenyl)phenyl]sulfanyl}acetamide

• ChemBase ID: 513433
• Molecular Formular: C16H15NO2S
• Molecular Mass: 285.3608
• Monoisotopic Mass: 285.08234973
• SMILES: c1c(C(=O)C)cccc1c1ccc(SCC(=O)N)cc1
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H15NO2S/c1-11(18)13-3-2-4-14(9-13)12-5-7-15(8-6-12)20-10-16(17)19/h2-9H,10H2,1H3,(H2,17,19)
• InChIKey: DTKDBHXBMGQZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-acetylphenyl)phenyl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[4-(3-acetylphenyl)phenyl]sulfanyl}acetamide
• Synonyms: 2-[(3'-acetyl-4-biphenylyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6933155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1660426
• LogD (pH = 7.4): 2.1660426
• Log P: 2.1660426
• Molar Refractivity: 82.4103 cm^3
• Polarizability: 32.968246 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.28
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5