N-[6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-ylidene]hydroxylamine

• ChemBase编号: 82610
• 分子式: C11H15NOS2
• 平均质量: 241.3729
• 单一同位素质量: 241.05950611
• SMILES: s1c(c2c(c1)CC(C/C/2=N/O)(C)C)SC
• Canonical SMILES: O/N=C\1/CC(C)(C)Cc2c1c(SC)sc2
• InChI: InChI=1S/C11H15NOS2/c1-11(2)4-7-6-15-10(14-3)9(7)8(5-11)12-13/h6,13H,4-5H2,1-3H3
• InChIKey: MSRIAXHKDICKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-ylidene]hydroxylamine
• IUPAC传统名: N-[6,6-dimethyl-3-(methylsulfanyl)-5,7-dihydro-2-benzothiophen-4-ylidene]hydroxylamine
• 别名: 6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one oxime

登记号

• CAS号: 175202-71-8
• MDL号: MFCD00085037
• PubChem SID: 162069729
• PubChem CID: 5847953

理论计算性质

• Acid pKa: 9.608938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4522913
• LogD (pH = 7.4): 3.4496608
• Log P: 3.4523258
• 摩尔折射率: 66.1967 cm^3
• 极化性: 25.536995 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true