methyl 2-[({2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]acetate

• ChemBase编号: 96520
• 分子式: C14H10Cl2F3NO2S2
• 平均质量: 416.2659096
• 单一同位素质量: 414.94821059
• SMILES: n1c(c2c(cc(cc2Cl)C(F)(F)F)Cl)scc1CSCC(=O)OC
• Canonical SMILES: COC(=O)CSCc1csc(n1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H10Cl2F3NO2S2/c1-22-11(21)6-23-4-8-5-24-13(20-8)12-9(15)2-7(3-10(12)16)14(17,18)19/h2-3,5H,4,6H2,1H3
• InChIKey: SIFSOHIABACZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]acetate
• IUPAC传统名: methyl 2-[({2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]acetate
• 别名: methyl 2-[({2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)thio]acetate

登记号

• MDL号: MFCD01934597
• PubChem SID: 162083169
• PubChem CID: 2781645

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8001833
• LogD (pH = 7.4): 4.8002343
• Log P: 4.800235
• 摩尔折射率: 100.0243 cm^3
• 极化性: 34.708347 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true