Dimethyl 2-[1-chloro-2-(morpholin-4-yl)-2-thioxoethylidene]-1,3-dithiole-4,5-dicarboxylate | 607739-03-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: Dimethyl 2-[1-chloro-2-(morpholin-4-yl)-2-thioxoethylidene]-1,3-dithiole-4,5-dicarboxylate
• 英文别名: dimethyl 2-(1-chloro-2-morpholin-4-yl-2-sulfanylideneethylidene)-1,3-dithiole-4,5-dicarboxylate
• CAS: 607739-03-7
• 化学式: C₁₃H₁₄ClNO₅S₃
• mdl: MFCD10038692
• 分子量: 395.909
• InChiKey: HMWPZFDLKOVQRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  148
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  吗啉 、 Dimethyl 2-[1-chloro-2-(morpholin-4-yl)-2-thioxoethylidene]-1,3-dithiole-4,5-dicarboxylate 反应 10.0h， 以60%的产率得到4-{2-[4,5-bis(morpholin-4-ylcarbonyl)-1,3-dithiol-2-ylidene]-2-chloroethanethioyl}morpholine
  参考文献：
  名称：

  4,5-Dichloro-1,2-dithiole-3-thione in the synthesis of benzimidazole, benzoxazole and benzothiazole derivatives of 1,3-dithioles

  摘要：

  4,5-Dichloro-1,2-dithiole-3-thione 2 undergoes a 1,3-dipolar cycloaddition with DMAD to give stable aliphatic thioacyl chloride 3, which is highly reactive towards nucleophiles such as omicron-substituted amines to give benzimidazole, benzoxazole and benzothiazole derivatives of 1,3-dithioles 9.

  DOI：

  10.1070/mc2003v013n02abeh001750
• 作为产物：
  描述：

  丁炔二酸二甲酯 、 alkaline earth salt of/the/ methylsulfuric acid 以 丙酮 、 xylene 为溶剂， 反应 10.08h， 生成 Dimethyl 2-[1-chloro-2-(morpholin-4-yl)-2-thioxoethylidene]-1,3-dithiole-4,5-dicarboxylate
  参考文献：
  名称：

  4,5-Dichloro-1,2-dithiole-3-thione in the synthesis of benzimidazole, benzoxazole and benzothiazole derivatives of 1,3-dithioles

  摘要：

  4,5-Dichloro-1,2-dithiole-3-thione 2 undergoes a 1,3-dipolar cycloaddition with DMAD to give stable aliphatic thioacyl chloride 3, which is highly reactive towards nucleophiles such as omicron-substituted amines to give benzimidazole, benzoxazole and benzothiazole derivatives of 1,3-dithioles 9.

  DOI：

  10.1070/mc2003v013n02abeh001750