ethyl 6-[(ethylsulfanyl)methyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96652
• 分子式: C18H22F3N2O3PS2
• 平均质量: 466.4778506
• 单一同位素质量: 466.07615586
• SMILES: n1c(cc(nc1c1ccc(cc1)C(F)(F)F)CSCC)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1cc(CSCC)nc(n1)c1ccc(cc1)C(F)(F)F)OCC
• InChI: InChI=1S/C18H22F3N2O3PS2/c1-4-24-27(28,25-5-2)26-16-11-15(12-29-6-3)22-17(23-16)13-7-9-14(10-8-13)18(19,20)21/h7-11H,4-6,12H2,1-3H3
• InChIKey: NYZNHGHLFSYJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[(ethylsulfanyl)methyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: ethyl 6-[(ethylsulfanyl)methyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• 别名: O,O-diethyl O-{6-[(ethylthio)methyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl} phosphothioate

登记号

• MDL号: MFCD00177505
• PubChem SID: 162083301
• PubChem CID: 634199

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.5146694
• LogD (pH = 7.4): 6.51487
• Log P: 6.514873
• 摩尔折射率: 125.5966 cm^3
• 极化性: 44.551666 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false