ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate

• ChemBase编号: 84269
• 分子式: C11H11ClN2O2S
• 平均质量: 270.73524
• 单一同位素质量: 270.02297628
• SMILES: n1c(c(c(cc1C)C(=O)OCC)C#N)SCCl
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)SCCl
• InChI: InChI=1S/C11H11ClN2O2S/c1-3-16-11(15)8-4-7(2)14-10(17-6-12)9(8)5-13/h4H,3,6H2,1-2H3
• InChIKey: IFOOINUMBJIICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate
• IUPAC传统名: ethyl 2-[(chloromethyl)sulfanyl]-3-cyano-6-methylpyridine-4-carboxylate
• 别名: ethyl 2-[(chloromethyl)thio]-3-cyano-6-methylisonicotinate

登记号

• MDL号: MFCD00207233
• PubChem SID: 162071385
• PubChem CID: 2781779

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6358461
• LogD (pH = 7.4): 2.6358464
• Log P: 2.6358464
• 摩尔折射率: 68.5477 cm^3
• 极化性: 26.09264 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true