3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 95418
• 分子式: C11H15F3N2O2S
• 平均质量: 296.3092096
• 单一同位素质量: 296.08063339
• SMILES: n1(c(cc(n1)OCC(=O)SC(C)(C)C)C(F)(F)F)C
• Canonical SMILES: O=C(SC(C)(C)C)COc1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N2O2S/c1-10(2,3)19-9(17)6-18-8-5-7(11(12,13)14)16(4)15-8/h5H,6H2,1-4H3
• InChIKey: RYNQBLIBPNMLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[2-(tert-butylsulfanyl)-2-oxoethoxy]-1-methyl-5-(trifluoromethyl)pyrazole
• 别名: S-(tert-butyl) 2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}ethanethioate

登记号

• MDL号: MFCD02179864
• PubChem SID: 162082067
• PubChem CID: 2779732

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7568712
• LogD (pH = 7.4): 2.7568743
• Log P: 2.7568743
• 摩尔折射率: 78.6919 cm^3
• 极化性: 25.087511 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true