3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile

• ChemBase编号: 82608
• 分子式: C13H15NOS2
• 平均质量: 265.3943
• 单一同位素质量: 265.05950611
• SMILES: s1c(c2c(c1C#N)CC(CC2=O)(C)C)SCC
• Canonical SMILES: CCSc1sc(c2c1C(=O)CC(C2)(C)C)C#N
• InChI: InChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3
• InChIKey: MBSBTZDYHQSAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
• IUPAC传统名: 3-(ethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
• 别名: 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile

登记号

• CAS号: 175202-70-7
• MDL号: MFCD00084979
• PubChem SID: 162069727
• PubChem CID: 2778826

理论计算性质

• Acid pKa: 16.85223
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6844115
• LogD (pH = 7.4): 3.6844115
• Log P: 3.6844115
• 摩尔折射率: 72.6785 cm^3
• 极化性: 27.965342 Å^3
• 极化表面积: 40.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true