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

• ChemBase编号: 434700
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: n1(c(nc(n1)CCSC)C1CCS(=O)(=O)CC1)c1c(C)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCS(=O)(=O)CC1)c1ccccc1C
• InChI: InChI=1S/C17H23N3O2S2/c1-13-5-3-4-6-15(13)20-17(18-16(19-20)7-10-23-2)14-8-11-24(21,22)12-9-14/h3-6,14H,7-12H2,1-2H3
• InChIKey: FCPRHFVOVHKFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[2-(2-methylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(2-methylphenyl)-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): 2.8255808
• LogD (pH = 7.4): 2.8256032
• Log P: 2.8256035
• 摩尔折射率: 100.8865 cm^3
• 极化性: 39.44293 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: 2.38
• LOG S: -3.9
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5