2-[(chloromethyl)sulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 96087
• 分子式: C9H6ClF3N2S
• 平均质量: 266.6705496
• 单一同位素质量: 265.98923154
• SMILES: n1c(c(c(cc1C)C(F)(F)F)C#N)SCCl
• Canonical SMILES: ClCSc1nc(C)cc(c1C#N)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2S/c1-5-2-7(9(11,12)13)6(3-14)8(15-5)16-4-10/h2H,4H2,1H3
• InChIKey: VIRWYNOSGKHJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(chloromethyl)sulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(chloromethyl)sulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 2-[(chloromethyl)thio]-6-methyl-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD00831548
• PubChem SID: 162082736
• PubChem CID: 2780945

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1534069
• LogD (pH = 7.4): 3.1534097
• Log P: 3.15341
• 摩尔折射率: 57.7475 cm^3
• 极化性: 21.085222 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true