methyl 2-({[4-(3-chloro-4-cyano-1,2-thiazol-5-yl)phenyl]methyl}sulfanyl)acetate

• ChemBase编号: 82905
• 分子式: C14H11ClN2O2S2
• 平均质量: 338.83234
• 单一同位素质量: 337.99504728
• SMILES: s1c(c(c(n1)Cl)C#N)c1ccc(cc1)CSCC(=O)OC
• Canonical SMILES: COC(=O)CSCc1ccc(cc1)c1snc(c1C#N)Cl
• InChI: InChI=1S/C14H11ClN2O2S2/c1-19-12(18)8-20-7-9-2-4-10(5-3-9)13-11(6-16)14(15)17-21-13/h2-5H,7-8H2,1H3
• InChIKey: VDEAIMSMODRTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[4-(3-chloro-4-cyano-1,2-thiazol-5-yl)phenyl]methyl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({[4-(3-chloro-4-cyano-1,2-thiazol-5-yl)phenyl]methyl}sulfanyl)acetate
• 别名: methyl 2-{[4-(3-chloro-4-cyanoisothiazol-5-yl)benzyl]thio}acetate

登记号

• MDL号: MFCD00729061
• PubChem SID: 162070024
• PubChem CID: 2779283

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4506805
• LogD (pH = 7.4): 3.450681
• Log P: 3.450681
• 摩尔折射率: 87.0038 cm^3
• 极化性: 34.08552 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true