3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

• ChemBase编号: 81109
• 分子式: C22H26OS
• 平均质量: 338.50624
• 单一同位素质量: 338.17043645
• SMILES: S(c1ccccc1/C=C/C(=O)c1c(cc(cc1C)C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)/C=C/c1ccccc1SC(C)(C)C
• InChI: InChI=1S/C22H26OS/c1-15-13-16(2)21(17(3)14-15)19(23)12-11-18-9-7-8-10-20(18)24-22(4,5)6/h7-14H,1-6H3
• InChIKey: VEJSJANBMQLXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
• 别名: 3-[2-(tert-butylthio)phenyl]-1-mesitylprop-2-en-1-one

登记号

• MDL号: MFCD00120379
• PubChem SID: 162068228
• PubChem CID: 5708759

理论计算性质

• Acid pKa: 16.893839
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.801432
• LogD (pH = 7.4): 6.801432
• Log P: 6.801432
• 摩尔折射率: 108.7127 cm^3
• 极化性: 41.112236 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false