7-ethyl-3-[(4-methoxyphenyl)sulfanyl]-1,4-dimethylazulene

• ChemBase ID: 185574
• Molecular Formular: C21H22OS
• Molecular Mass: 322.46378
• Monoisotopic Mass: 322.13913632
• SMILES: c12c(c(cc1C)Sc1ccc(cc1)OC)c(ccc(c2)CC)C
• Canonical SMILES: COc1ccc(cc1)Sc1cc(c2c1c(C)ccc(c2)CC)C
• InChI: InChI=1S/C21H22OS/c1-5-16-7-6-14(2)21-19(13-16)15(3)12-20(21)23-18-10-8-17(22-4)9-11-18/h6-13H,5H2,1-4H3
• InChIKey: RHPPTOIVIGOTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-3-[(4-methoxyphenyl)sulfanyl]-1,4-dimethylazulene
• IUPAC Traditional name: 7-ethyl-3-[(4-methoxyphenyl)sulfanyl]-1,4-dimethylazulene

Database IDs

• PubChem SID: 164241484
• PubChem CID: 1795262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9786334
• LogD (pH = 7.4): 6.9786334
• Log P: 6.9786334
• Molar Refractivity: 101.3801 cm^3
• Polarizability: 40.239643 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds