2-(methylsulfanyl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 95799
• 分子式: C6H5F3N2S
• 平均质量: 194.1775096
• 单一同位素质量: 194.01255383
• SMILES: n1c(ccnc1SC)C(F)(F)F
• Canonical SMILES: CSc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2S/c1-12-5-10-3-2-4(11-5)6(7,8)9/h2-3H,1H3
• InChIKey: RPTPMLRDQUSBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-(trifluoromethyl)pyrimidine
• 别名: 2-(methylthio)-4-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD00209107
• PubChem SID: 162082448
• PubChem CID: 2780414

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.620412
• LogD (pH = 7.4): 2.6204371
• Log P: 2.6204374
• 摩尔折射率: 41.0289 cm^3
• 极化性: 14.77219 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true