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

• ChemBase编号: 243841
• 分子式: C10H14N2OS
• 平均质量: 210.29596
• 单一同位素质量: 210.08268408
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C10H14N2OS/c1-6-2-3-8-7(4-6)5-9(14-8)10(13)12-11/h5-6H,2-4,11H2,1H3,(H,12,13)
• InChIKey: OXNMMXRMVHHCBQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04969093
• PubChem SID: 164299751
• PubChem CID: 4961736

理论计算性质

• Acid pKa: 14.078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3113556
• LogD (pH = 7.4): 2.3119962
• Log P: 2.3120046
• 摩尔折射率: 58.4793 cm^3
• 极化性: 21.592777 Å^3
• 极化表面积: 55.12 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

• 熔点: 122 - 124°C
• 疏水性(logP): 2.154

产品相关信息

• 纯度: 95%