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

• ChemBase编号: 234420
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: c1(c2sc3c(c2)CC(C(C)(C)C)CC3)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C14H18N2OS2/c1-14(2,3)9-4-5-10-8(6-9)7-11(19-10)12-15-16-13(18)17-12/h7,9H,4-6H2,1-3H3,(H,16,18)
• InChIKey: ZMWOXKQOHSLHPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660722
• PubChem SID: 164290330
• PubChem CID: 3767853

理论计算性质

• Acid pKa: 7.107955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.427229
• LogD (pH = 7.4): 3.9970257
• Log P: 4.4374084
• 摩尔折射率: 92.0518 cm^3
• 极化性: 31.317907 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

• 熔点: 176 - 178°C
• 疏水性(logP): 4.953

产品相关信息

• 纯度: 95%