3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 86478
• 分子式: C13H13N2O3PS3
• 平均质量: 372.422681
• 单一同位素质量: 371.98259192
• SMILES: P(=S)(Oc1nc(cc(c1C#N)SC)c1cccs1)(OC)OC
• Canonical SMILES: CSc1cc(nc(c1C#N)OP(=S)(OC)OC)c1cccs1
• InChI: InChI=1S/C13H13N2O3PS3/c1-16-19(20,17-2)18-13-9(8-14)12(21-3)7-10(15-13)11-5-4-6-22-11/h4-7H,1-3H3
• InChIKey: MZGDBTJYNPJYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 3-cyano-4-(methylsulfanyl)-6-(thiophen-2-yl)pyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 2-[(dimethoxyphosphorothioyl)oxy]-4-(methylthio)-6-(2-thienyl)nicotinonitrile

登记号

• MDL号: MFCD00105108
• PubChem SID: 162073594
• PubChem CID: 2799019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3329287
• LogD (pH = 7.4): 4.3329287
• Log P: 4.3329287
• 摩尔折射率: 94.1585 cm^3
• 极化性: 38.213352 Å^3
• 极化表面积: 64.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true