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

• ChemBase ID: 187107
• Molecular Formular: C16H20S
• Molecular Mass: 244.395
• Monoisotopic Mass: 244.12857164
• SMILES: c12c(c(cc1C)SCC)c(ccc(c2)CC)C
• Canonical SMILES: CCSc1cc(c2c1c(C)ccc(c2)CC)C
• InChI: InChI=1S/C16H20S/c1-5-13-8-7-11(3)16-14(10-13)12(4)9-15(16)17-6-2/h7-10H,5-6H2,1-4H3
• InChIKey: ZVYRHTCNNPCOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243017
• PubChem CID: 1757292

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8288026
• LogD (pH = 7.4): 5.8288026
• Log P: 5.8288026
• Molar Refractivity: 79.7895 cm^3
• Polarizability: 31.85137 Å^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds