6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

• ChemBase编号: 27289
• 分子式: C11H16N2OS
• 平均质量: 224.32254
• 单一同位素质量: 224.09833414
• SMILES: c1(c2c(sc1)CC(CC2)CC)C(=O)NN
• Canonical SMILES: CCC1CCc2c(C1)scc2C(=O)NN
• InChI: InChI=1S/C11H16N2OS/c1-2-7-3-4-8-9(11(14)13-12)6-15-10(8)5-7/h6-7H,2-5,12H2,1H3,(H,13,14)
• InChIKey: KCYUHNSKVLQILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• IUPAC传统名: 6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
• 别名: 6-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

登记号

• MDL号: MFCD03419878
• PubChem SID: 160990596
• PubChem CID: 25218966

理论计算性质

• Acid pKa: 14.699082
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6233845
• LogD (pH = 7.4): 2.6241243
• Log P: 2.6241338
• 摩尔折射率: 63.2962 cm^3
• 极化性: 23.421473 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false