1-(2-methylprop-2-en-1-yl)-2-{[2-(2-methylprop-2-en-1-yl)phenyl]sulfanyl}benzene

• ChemBase ID: 110799
• Molecular Formular: C20H22S
• Molecular Mass: 294.45368
• Monoisotopic Mass: 294.1442217
• SMILES: CC(=C)Cc1ccccc1Sc1ccccc1CC(=C)C
• Canonical SMILES: CC(=C)Cc1ccccc1Sc1ccccc1CC(=C)C
• InChI: InChI=1S/C20H22S/c1-15(2)13-17-9-5-7-11-19(17)21-20-12-8-6-10-18(20)14-16(3)4/h5-12H,1,3,13-14H2,2,4H3
• InChIKey: ZDCGXIGIYMYNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylprop-2-en-1-yl)-2-{[2-(2-methylprop-2-en-1-yl)phenyl]sulfanyl}benzene
• IUPAC Traditional name: 1-(2-methylprop-2-en-1-yl)-2-{[2-(2-methylprop-2-en-1-yl)phenyl]sulfanyl}benzene
• Synonyms: METHALLYLPHENYL SULFIDE

Database IDs

• PubChem SID: 162106463
• PubChem CID: 25021884

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.845859
• LogD (pH = 7.4): 6.845859
• Log P: 6.845859
• Molar Refractivity: 95.8807 cm^3
• Polarizability: 37.357906 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216394

MP Biomedicals Rare Chemical collection