5-[(2,6-diethylanilino)(methylthio)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione | 439915-79-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-[(2,6-diethylanilino)(methylthio)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• 英文别名: 5-[(2,6-Diethylanilino)-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• CAS: 439915-79-4
• 化学式: C₁₈H₂₃NO₄S
• 分子量: 349.451
• InChiKey: ROGDLCRFRXTCQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-[(2,6-diethylanilino)(methylthio)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione 生成 2,6-diethylphenyliminopropadienone
  参考文献：
  名称：

  Iminopropadienones from Dioxanediones, Isoxazolopyrimidinones, Pyridopyrimidinones, and Pyridopyrimidinium Olates

  摘要：

  Iminopropadienones, RN=C=C=C=O, can be generated from four different types of precursors in flash vacuum thermolysis reactions: 1,3-dioxane-4,6-diones 1, isoxazolopyrimidinones 2, pyridopyrimidinium olates 3, and pyridopyrimidinones 4. 2,6-Difluorophenyl-, 2,6-diethylphenyl-, o-tertbutylphenyl-, and mesityliminopropadienone have been directly observed by Ar matrix IR spectroscopy in one or more of these reactions. Reactions with bis-nucleophiles afford pyridopyrimidinones and perhydrodiazepinone derivatives.

  DOI：

  10.1021/jo026275+
• 作为产物：
  描述：

  2,6-二乙基苯胺 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 84.0h， 生成 5-[(2,6-diethylanilino)(methylthio)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  Iminopropadienones from Dioxanediones, Isoxazolopyrimidinones, Pyridopyrimidinones, and Pyridopyrimidinium Olates

  摘要：

  Iminopropadienones, RN=C=C=C=O, can be generated from four different types of precursors in flash vacuum thermolysis reactions: 1,3-dioxane-4,6-diones 1, isoxazolopyrimidinones 2, pyridopyrimidinium olates 3, and pyridopyrimidinones 4. 2,6-Difluorophenyl-, 2,6-diethylphenyl-, o-tertbutylphenyl-, and mesityliminopropadienone have been directly observed by Ar matrix IR spectroscopy in one or more of these reactions. Reactions with bis-nucleophiles afford pyridopyrimidinones and perhydrodiazepinone derivatives.

  DOI：

  10.1021/jo026275+

文献信息

• Bernhardt, Paul V.; Koch, Rainer; Moloney, Daniel W.J., Journal of the Chemical Society. Perkin Transactions 2 (2001), 2002, # 3, p. 515 - 523
  作者：Bernhardt, Paul V.、Koch, Rainer、Moloney, Daniel W.J.、Shtaiwi, Majed、Wentrup, Curt

  DOI：——

  日期：——
• Iminopropadienones from Dioxanediones, Isoxazolopyrimidinones, Pyridopyrimidinones, and Pyridopyrimidinium Olates
  作者：Majed Shtaiwi、Curt Wentrup

  DOI：10.1021/jo026275+

  日期：2002.11.1

  Iminopropadienones, RN=C=C=C=O, can be generated from four different types of precursors in flash vacuum thermolysis reactions: 1,3-dioxane-4,6-diones 1, isoxazolopyrimidinones 2, pyridopyrimidinium olates 3, and pyridopyrimidinones 4. 2,6-Difluorophenyl-, 2,6-diethylphenyl-, o-tertbutylphenyl-, and mesityliminopropadienone have been directly observed by Ar matrix IR spectroscopy in one or more of these reactions. Reactions with bis-nucleophiles afford pyridopyrimidinones and perhydrodiazepinone derivatives.