(6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone

• ChemBase编号: 96665
• 分子式: C12H6ClF3N2OS
• 平均质量: 318.7020496
• 单一同位素质量: 317.98414616
• SMILES: S(c1ncc(cc1)C(F)(F)F)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2OS/c13-9-3-1-7(5-17-9)11(19)20-10-4-2-8(6-18-10)12(14,15)16/h1-6H
• InChIKey: GDFANTLPHSXRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• IUPAC传统名: (6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• 别名: 5-(trifluoromethyl)-2-pyridyl 6-chloropyridine-3-carbothioate

登记号

• MDL号: MFCD00109206
• PubChem SID: 162083314
• PubChem CID: 2781884

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9683163
• LogD (pH = 7.4): 3.9703922
• Log P: 3.9704187
• 摩尔折射率: 72.1437 cm^3
• 极化性: 26.296429 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true