9-[(butylsulfanyl)methyl]-9H-carbazole

• ChemBase编号: 111670
• 分子式: C17H19NS
• 平均质量: 269.40446
• 单一同位素质量: 269.12382061
• SMILES: CCCCSCn1c2ccccc2c2c1cccc2
• Canonical SMILES: CCCCSCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H19NS/c1-2-3-12-19-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11H,2-3,12-13H2,1H3
• InChIKey: MNPBFCOIRULENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(butylsulfanyl)methyl]-9H-carbazole
• IUPAC传统名: 9-[(butylsulfanyl)methyl]carbazole
• 别名: 9-BUTYLTHIOMETHYLCARBAZOLE

登记号

• PubChem SID: 162106551
• PubChem CID: 44135787

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.2320943
• LogD (pH = 7.4): 5.2320943
• Log P: 5.2320943
• 摩尔折射率: 84.3583 cm^3
• 极化性: 35.553677 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05220327

MP Biomedicals Rare Chemical collection