bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl)sulfide | 1240219-31-1

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl)sulfide
• 英文别名: Bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl) sulfide；[3-(3-hydrazinylidene-5,5-dimethylcyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]hydrazine
• CAS: 1240219-31-1
• 化学式: C₁₆H₂₆N₄S
• 分子量: 306.475
• InChiKey: CQCKNQCEODUHTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  bis(5,5-dimethyl-3-thioxocyclohex-1-en-1-yl) sulfide 在 肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以78%的产率得到bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl)sulfide
  参考文献：
  名称：

  1,7-dithioxo-substituted systems. Synthesis, structure, and photoconductivity of bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl) sulfide

  摘要：

  Bis(5,5-dimethyl-3-hydrazonocyclohex-1-enyl) sulfide was synthesized by the reaction of bis(5,5-dimethyl-3-thioxocyclohex-1-enyl) sulfide or its oxygen analog with hydrazine. Conformational lability of the molecule of dihydrazone was studied by the DFT(B3LYP) method using expanded basis sets 6-311G and 6-11G(d,p). Analysis of vibration IR and Raman spectra of the most stable conformers of the isolated molecule of dihydrazone was performed at the harmonic approximation. Using the Onsager SCRF solvation model the absence of solvent effect on the relative stability of the conformers was shown. The photoconductivity of dihydrazone was studied. Low value of the ratio of photocurrent to dark current (J (p)/J (d) = 2.5-3.5) for dyhydrazone was assigned to the lability of its stereoelectronic structure, which was in line with the data of (1)H, (13)C, and (15)N NMR spectra.

  DOI：

  10.1134/s1070363210020179