5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

• ChemBase编号: 234260
• 分子式: C11H16N2OS
• 平均质量: 224.32254
• 单一同位素质量: 224.09833414
• SMILES: c1(sc2c(c1)CC(CC2)CC)C(=O)NN
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)C(=O)NN
• InChI: InChI=1S/C11H16N2OS/c1-2-7-3-4-9-8(5-7)6-10(15-9)11(14)13-12/h6-7H,2-5,12H2,1H3,(H,13,14)
• InChIKey: KSBSVFQASIUMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• IUPAC传统名: 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
• 别名: 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

登记号

• MDL号: MFCD04969094
• PubChem SID: 164290170
• PubChem CID: 3597266

理论计算性质

• Acid pKa: 14.07735
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7559242
• LogD (pH = 7.4): 2.7565649
• Log P: 2.7565732
• 摩尔折射率: 63.0803 cm^3
• 极化性: 23.427015 Å^3
• 极化表面积: 55.12 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: 177 - 179°C
• 疏水性(logP): 2.683

产品相关信息

• 纯度: 95%