1-(4-bromophenyl)-3-[2-(tert-butylsulfanyl)phenyl]prop-2-en-1-one

• ChemBase编号: 81108
• 分子式: C19H19BrOS
• 平均质量: 375.32256
• 单一同位素质量: 374.03399823
• SMILES: S(c1ccccc1/C=C/C(=O)c1ccc(cc1)Br)C(C)(C)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccccc1SC(C)(C)C
• InChI: InChI=1S/C19H19BrOS/c1-19(2,3)22-18-7-5-4-6-15(18)10-13-17(21)14-8-11-16(20)12-9-14/h4-13H,1-3H3
• InChIKey: NFSDCSHQVOTHSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00120374
• PubChem SID: 162068227
• PubChem CID: 5708758

理论计算性质

• Acid pKa: 16.501532
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.029921
• LogD (pH = 7.4): 6.029921
• Log P: 6.029921
• 摩尔折射率: 101.2119 cm^3
• 极化性: 38.39533 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