ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 38066
• 分子式: C13H11F3N2O2S2
• 平均质量: 348.3638496
• 单一同位素质量: 348.02140426
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1sccc1)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1nc(cc(n1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H11F3N2O2S2/c1-2-20-11(19)7-22-12-17-8(9-4-3-5-21-9)6-10(18-12)13(14,15)16/h3-6H,2,7H2,1H3
• InChIKey: QDRZOZRORMDXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: ethyl 2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• 别名: Ethyl {[4-(2-thienyl)-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate

登记号

• MDL号: MFCD02736903
• PubChem SID: 161001373
• PubChem CID: 777578

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1000123
• LogD (pH = 7.4): 4.100013
• Log P: 4.100013
• 摩尔折射率: 78.4329 cm^3
• 极化性: 30.540981 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false