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

• ChemBase ID: 173671
• Molecular Formular: C16H20OS
• Molecular Mass: 260.3944
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanesulfinylbenzene
• IUPAC Traditional name: [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanesulfinylbenzene
• Synonyms: 4R-[[[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methyl]sulfinyl]-benzene

Database IDs

• PubChem SID: 164229581
• PubChem CID: 14166010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3164682
• LogD (pH = 7.4): 3.3164682
• Log P: 3.3164682
• Molar Refractivity: 80.3855 cm^3
• Polarizability: 31.168163 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304130

Intermediate in the preparation of Perillaldehyde

REFERENCES

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