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

• ChemBase ID: 584192
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: C(=O)(CSc1ccc(c2ccc(cc2)O)cc1)N
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C14H13NO2S/c15-14(17)9-18-13-7-3-11(4-8-13)10-1-5-12(16)6-2-10/h1-8,16H,9H2,(H2,15,17)
• InChIKey: XGMFJCYCLNBIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-hydroxyphenyl)phenyl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[4-(4-hydroxyphenyl)phenyl]sulfanyl}acetamide
• Synonyms: 2-[(4'-hydroxybiphenyl-4-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3048122
• LogD (pH = 7.4): 2.3034406
• Log P: 2.3048298
• Molar Refractivity: 73.9884 cm^3
• Polarizability: 29.829985 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.93
• LOG S: -2.16
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4