5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase编号: 234512
• 分子式: C12H14N2OS2
• 平均质量: 266.38236
• 单一同位素质量: 266.05475508
• SMILES: c1(c2sc3c(c2)CC(CC3)CC)oc(nn1)S
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)c1nnc(o1)S
• InChI: InChI=1S/C12H14N2OS2/c1-2-7-3-4-9-8(5-7)6-10(17-9)11-13-14-12(16)15-11/h6-7H,2-5H2,1H3,(H,14,16)
• InChIKey: ZWWRMBJAUODDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC传统名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• 别名: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1,3,4-oxadiazole-2-thiol

登记号

• MDL号: MFCD06660723
• PubChem SID: 164290422
• PubChem CID: 3857140

理论计算性质

• Acid pKa: 7.2287054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.84261
• LogD (pH = 7.4): 3.4787724
• Log P: 3.8503425
• 摩尔折射率: 83.0281 cm^3
• 极化性: 27.642578 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.155

产品相关信息

• 纯度: 95%