methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 38043
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)(C)C)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nc(cc(n1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C12H15F3N2O2S/c1-11(2,3)7-5-8(12(13,14)15)17-10(16-7)20-6-9(18)19-4/h5H,6H2,1-4H3
• InChIKey: MHTYAVSXZWTVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetate
• 别名: Methyl {[4-tert-butyl-6-(trifluoromethyl)-pyrimidin-2-yl]thio}acetate

登记号

• MDL号: MFCD02736942
• PubChem SID: 161001350
• PubChem CID: 777465

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8638608
• LogD (pH = 7.4): 3.863887
• Log P: 3.8638875
• 摩尔折射率: 70.3241 cm^3
• 极化性: 26.448118 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 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