7-ethyl-1,4-dimethyl-3-[(4-methylphenyl)sulfanyl]azulene

• ChemBase ID: 185446
• Molecular Formular: C21H22S
• Molecular Mass: 306.46438
• Monoisotopic Mass: 306.1442217
• SMILES: c12c(c(cc1C)Sc1ccc(cc1)C)c(ccc(c2)CC)C
• Canonical SMILES: CCc1ccc(c2c(c1)c(C)cc2Sc1ccc(cc1)C)C
• InChI: InChI=1S/C21H22S/c1-5-17-9-8-15(3)21-19(13-17)16(4)12-20(21)22-18-10-6-14(2)7-11-18/h6-13H,5H2,1-4H3
• InChIKey: VQGRPQHRDZFETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1,4-dimethyl-3-[(4-methylphenyl)sulfanyl]azulene
• IUPAC Traditional name: 7-ethyl-1,4-dimethyl-3-[(4-methylphenyl)sulfanyl]azulene

Database IDs

• PubChem SID: 164241356
• PubChem CID: 1795099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6497264
• LogD (pH = 7.4): 7.6497264
• Log P: 7.6497264
• Molar Refractivity: 99.9581 cm^3
• Polarizability: 39.560837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds