5-chloro-3-cyano-4,6-dimethylpyridin-2-yl methyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 84272
• 分子式: C10H12ClN2O3PS
• 平均质量: 306.705641
• 单一同位素质量: 305.99947756
• SMILES: P(=S)(Oc1nc(c(c(c1C#N)C)Cl)C)(OC)OC
• Canonical SMILES: N#Cc1c(nc(c(c1C)Cl)C)OP(=S)(OC)OC
• InChI: InChI=1S/C10H12ClN2O3PS/c1-6-8(5-12)10(13-7(2)9(6)11)16-17(18,14-3)15-4/h1-4H3
• InChIKey: KYUYKOKNHPIAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-cyano-4,6-dimethylpyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: 5-chloro-3-cyano-4,6-dimethylpyridin-2-yl methyl methoxy(sulfanylidene)phosphonite
• 别名: 5-chloro-2-[(dimethoxyphosphorothioyl)oxy]-4,6-dimethylnicotinonitrile

登记号

• MDL号: MFCD00124991
• PubChem SID: 162071388
• PubChem CID: 580789

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1433232
• LogD (pH = 7.4): 3.143324
• Log P: 3.143324
• 摩尔折射率: 74.183 cm^3
• 极化性: 29.195107 Å^3
• 极化表面积: 64.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true