4-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 354444
• 分子式: C16H27N3O2S2
• 平均质量: 357.53448
• 单一同位素质量: 357.15446912
• SMILES: n1(c(nc(n1)CCSC)C1CCS(=O)(=O)CC1)C1CCCCC1
• Canonical SMILES: CSCCc1nc(n(n1)C1CCCCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H27N3O2S2/c1-22-10-7-15-17-16(13-8-11-23(20,21)12-9-13)19(18-15)14-5-3-2-4-6-14/h13-14H,2-12H2,1H3
• InChIKey: VTNCZJCUQKTUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 1-cyclohexyl-5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.37067
• LogD (pH = 7.4): 2.3707216
• Log P: 2.370722
• 摩尔折射率: 107.4012 cm^3
• 极化性: 37.67464 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5