2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 95800
• 分子式: C12H9F3N2S
• 平均质量: 270.2734696
• 单一同位素质量: 270.04385396
• SMILES: n1c(ccnc1SCc1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)SCc1ccccc1)(F)F
• InChI: InChI=1S/C12H9F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: OBIPCIHWFZOVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine
• 别名: 2-(benzylthio)-4-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD00209109
• PubChem SID: 162082449
• PubChem CID: 2780416

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2411127
• LogD (pH = 7.4): 4.2411323
• Log P: 4.2411327
• 摩尔折射率: 65.6907 cm^3
• 极化性: 24.119497 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true