2-({4-[(E)-2-phenylethenyl]phenyl}sulfanyl)acetamide

• ChemBase ID: 499656
• Molecular Formular: C16H15NOS
• Molecular Mass: 269.3614
• Monoisotopic Mass: 269.08743511
• SMILES: C(=O)(CSc1ccc(/C=C/c2ccccc2)cc1)N
• Canonical SMILES: NC(=O)CSc1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H15NOS/c17-16(18)12-19-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11H,12H2,(H2,17,18)/b7-6+
• InChIKey: SKHPTVMBPBQGDS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(E)-2-phenylethenyl]phenyl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({4-[(E)-2-phenylethenyl]phenyl}sulfanyl)acetamide
• Synonyms: 2-({4-[(E)-2-phenylvinyl]phenyl}thio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3010108
• LogD (pH = 7.4): 3.3010108
• Log P: 3.3010108
• Molar Refractivity: 82.3261 cm^3
• Polarizability: 31.480068 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.28
• LOG S: -3.97
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5