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

• ChemBase ID: 592531
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: C(=O)(CSc1ccc(c2ccncc2)cc1)N
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C13H12N2OS/c14-13(16)9-17-12-3-1-10(2-4-12)11-5-7-15-8-6-11/h1-8H,9H2,(H2,14,16)
• InChIKey: YHFRHZVYJKJYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2675434
• LogD (pH = 7.4): 1.388864
• Log P: 1.3907226
• Molar Refractivity: 69.8506 cm^3
• Polarizability: 28.337706 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.42
• LOG S: -2.19
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4