3-(benzylsulfanyl)-7-ethyl-1,4-dimethylazulene

• ChemBase ID: 186669
• Molecular Formular: C21H22S
• Molecular Mass: 306.46438
• Monoisotopic Mass: 306.1442217
• SMILES: c12c(c(cc1C)SCc1ccccc1)c(ccc(c2)CC)C
• Canonical SMILES: CCc1ccc(c2c(c1)c(C)cc2SCc1ccccc1)C
• InChI: InChI=1S/C21H22S/c1-4-17-11-10-15(2)21-19(13-17)16(3)12-20(21)22-14-18-8-6-5-7-9-18/h5-13H,4,14H2,1-3H3
• InChIKey: YGUSBTUXOXIFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-7-ethyl-1,4-dimethylazulene
• IUPAC Traditional name: 3-(benzylsulfanyl)-7-ethyl-1,4-dimethylazulene

Database IDs

• PubChem SID: 164242579
• PubChem CID: 1756735

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.196468
• LogD (pH = 7.4): 7.196468
• Log P: 7.196468
• Molar Refractivity: 99.6535 cm^3
• Polarizability: 39.652775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds