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

• ChemBase编号: 238478
• 分子式: C11H12N2OS2
• 平均质量: 252.35578
• 单一同位素质量: 252.03910501
• SMILES: c1(c2sc3c(c2)CC(CC3)C)oc(nn1)S
• Canonical SMILES: CC1CCc2c(C1)cc(s2)c1nnc(o1)S
• InChI: InChI=1S/C11H12N2OS2/c1-6-2-3-8-7(4-6)5-9(16-8)10-12-13-11(15)14-10/h5-6H,2-4H2,1H3,(H,13,15)
• InChIKey: MTQXIHOGDKIHRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655157
• PubChem SID: 164294388
• PubChem CID: 3838952

理论计算性质

• Acid pKa: 7.301188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3992202
• LogD (pH = 7.4): 3.0725014
• Log P: 3.4057736
• 摩尔折射率: 78.4271 cm^3
• 极化性: 25.80662 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.626

产品相关信息

• 纯度: 95%