1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide

• ChemBase编号: 84287
• 分子式: C12H7Cl3N2OS
• 平均质量: 333.62078
• 单一同位素质量: 331.93446689
• SMILES: n1c(cc(cc1Cl)NC(=O)Sc1ccc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C12H7Cl3N2OS/c13-7-1-3-9(4-2-7)19-12(18)16-8-5-10(14)17-11(15)6-8/h1-6H,(H,16,17,18)
• InChIKey: MNUMLKCKVWEGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide
• IUPAC传统名: 1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide
• 别名: 4-chlorophenyl [(2,6-dichloro-4-pyridyl)amino]methanethioate

登记号

• MDL号: MFCD00125012
• PubChem SID: 162071403
• PubChem CID: 2781815

理论计算性质

• Acid pKa: 13.966294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.997576
• LogD (pH = 7.4): 4.997576
• Log P: 4.997576
• 摩尔折射率: 83.1456 cm^3
• 极化性: 30.960674 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true