4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 96092
• 分子式: C15H15F3N3O3PS2
• 平均质量: 437.3968706
• 单一同位素质量: 437.02445465
• SMILES: n1c(c(c(s1)Nc1ccccc1C(F)(F)F)C#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nsc(c1C#N)Nc1ccccc1C(F)(F)F)OCC
• InChI: InChI=1S/C15H15F3N3O3PS2/c1-3-22-25(26,23-4-2)24-13-10(9-19)14(27-21-13)20-12-8-6-5-7-11(12)15(16,17)18/h5-8,20H,3-4H2,1-2H3
• InChIKey: DCLNWQNMWQISES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 4-cyano-5-{[2-(trifluoromethyl)phenyl]amino}-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 3-[(diethoxyphosphorothioyl)oxy]-5-[2-(trifluoromethyl)anilino]isothiazole-4-carbonitrile

登记号

• MDL号: MFCD00125212
• PubChem SID: 162082741
• PubChem CID: 2780951

理论计算性质

• Acid pKa: 10.939075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2791576
• LogD (pH = 7.4): 5.2790375
• Log P: 5.2791595
• 摩尔折射率: 100.9604 cm^3
• 极化性: 38.074368 Å^3
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false