methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate

• ChemBase编号: 76775
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: n1c(c(cc(c1CC)C)C#N)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nc(CC)c(cc1C#N)C
• InChI: InChI=1S/C12H14N2O2S/c1-4-10-8(2)5-9(6-13)12(14-10)17-7-11(15)16-3/h5H,4,7H2,1-3H3
• InChIKey: YTWKMEHIVUOAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate
• IUPAC传统名: methyl 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetate
• 别名: 6-Ethyl-2-[(2-methoxy-2-oxoethyl)thio]-5-methylnicotinonitrile; Methyl [(3-cyano-6-ethyl-5-methylpyridin-2-yl)thio]acetate

登记号

• MDL号: MFCD03990523
• PubChem SID: 162041678
• PubChem CID: 1415457

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4922059
• LogD (pH = 7.4): 2.492215
• Log P: 2.4922152
• 摩尔折射率: 67.956 cm^3
• 极化性: 26.00134 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

分子性质

安全信息

• 保存注意事项: Irritant