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

• ChemBase编号: 597620
• 分子式: C10H17N3O2S2
• 平均质量: 275.39088
• 单一同位素质量: 275.0762188
• SMILES: n1(c(nc(n1)C)CCSC)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCCc1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C10H17N3O2S2/c1-8-11-10(3-5-16-2)13(12-8)9-4-6-17(14,15)7-9/h9H,3-7H2,1-2H3
• InChIKey: HDYWSDKDPWXWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-5-[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): 0.21062934
• LogD (pH = 7.4): 0.21113653
• Log P: 0.211143
• 摩尔折射率: 80.8328 cm^3
• 极化性: 27.39616 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -0.69
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4