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

• ChemBase编号: 185446
• 分子式: C21H22S
• 平均质量: 306.46438
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 7-ethyl-1,4-dimethyl-3-[(4-methylphenyl)sulfanyl]azulene
• IUPAC传统名: 7-ethyl-1,4-dimethyl-3-[(4-methylphenyl)sulfanyl]azulene

登记号

• PubChem SID: 164241356
• PubChem CID: 1795099

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.6497264
• LogD (pH = 7.4): 7.6497264
• Log P: 7.6497264
• 摩尔折射率: 99.9581 cm^3
• 极化性: 39.560837 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds