{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate

• ChemBase编号: 96728
• 分子式: C14H8Cl2F3N3O2S
• 平均质量: 410.1984296
• 单一同位素质量: 408.96663753
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)c1cccc(c1)C(F)(F)F)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3O2S/c1-25-13-21-10(15)9(11(16)22-13)6-20-24-12(23)7-3-2-4-8(5-7)14(17,18)19/h2-6H,1H3
• InChIKey: CGNPTJSKBUMAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 3-(trifluoromethyl)benzoate
• 别名: 4,6-dichloro-2-(methylthio)-5-[({[3-(trifluoromethyl)benzoyl]oxy}imino)methyl]pyrimidine

登记号

• MDL号: MFCD09998154
• PubChem SID: 162083377
• PubChem CID: 9582370

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.80208
• LogD (pH = 7.4): 5.80208
• Log P: 5.80208
• 摩尔折射率: 93.3608 cm^3
• 极化性: 33.50085 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false