| 1256281-61-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• CAS: 1256281-61-4
• 化学式: C₁₃H₁₃N₃OS
• 分子量: 259.332
• InChiKey: BXILJNSQXLOTRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  56.13
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 乙酰氯 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以50%的产率得到
  参考文献：
  名称：

  Synthesis and properties of 3-cyano-3-hetaryl-ylidene-2-oxopropyl ethanethioates and 4-cyano-4-hetarylylidene-3-oxobutyl ethanethioates

  摘要：

  Acylation of hetarylacetonitriles and hetarylylideneacetonitriles with acetylmercaptoacetyl chloride gave 3-cyano-3-hetarylylidene-2-oxopropyl ethanethioates. 2-Amino-3-hetaryl-4(5H)oxothiophenes or 2-hetarylylidene-3-oxo-4-sulfanylbutanenitriles were obtained on treating them with bases. Acylation of hetarylacetonitriles with 3-acetylmercaptopropionyl chloride gave 4-cyano-4-hetarylylidene-3-oxobutyl ethanethioates, deacetylation of which gave 2-hetarylylidene-3-oxo-5-sulfanylpentanenitriles.

  DOI：

  10.1007/s10593-010-0598-7
• 作为产物：
  描述：

  在 sodium methylate 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 以82%的产率得到
  参考文献：
  名称：

  Synthesis and properties of 3-cyano-3-hetaryl-ylidene-2-oxopropyl ethanethioates and 4-cyano-4-hetarylylidene-3-oxobutyl ethanethioates

  摘要：

  Acylation of hetarylacetonitriles and hetarylylideneacetonitriles with acetylmercaptoacetyl chloride gave 3-cyano-3-hetarylylidene-2-oxopropyl ethanethioates. 2-Amino-3-hetaryl-4(5H)oxothiophenes or 2-hetarylylidene-3-oxo-4-sulfanylbutanenitriles were obtained on treating them with bases. Acylation of hetarylacetonitriles with 3-acetylmercaptopropionyl chloride gave 4-cyano-4-hetarylylidene-3-oxobutyl ethanethioates, deacetylation of which gave 2-hetarylylidene-3-oxo-5-sulfanylpentanenitriles.

  DOI：

  10.1007/s10593-010-0598-7