[(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanesulfinylbenzene

• ChemBase编号: 173671
• 分子式: C16H20OS
• 平均质量: 260.3944
• 单一同位素质量: 260.12348626
• SMILES: C1C[C@H](CC=C1CS(=O)c1ccccc1)C(=C)C
• Canonical SMILES: CC(=C)[C@@H]1CCC(=CC1)CS(=O)c1ccccc1
• InChI: InChI=1S/C16H20OS/c1-13(2)15-10-8-14(9-11-15)12-18(17)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3/t15-,18?/m0/s1
• InChIKey: AYZTYBIZTWAYTO-BUSXIPJBSA-N

名称和登记号

名称

• IUPAC标准名: [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanesulfinylbenzene
• IUPAC传统名: [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanesulfinylbenzene
• 别名: 4R-[[[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methyl]sulfinyl]-benzene

登记号

• PubChem SID: 164229581
• PubChem CID: 14166010

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3164682
• LogD (pH = 7.4): 3.3164682
• Log P: 3.3164682
• 摩尔折射率: 80.3855 cm^3
• 极化性: 31.168163 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M304130

Intermediate in the preparation of Perillaldehyde

参考文献

• D'Souza, A., et al.: J. Nat. Prod., 67, 700 (2004)
• Tius, M. et al.: Synthetic Commun. 18, 1905 (1988)