2,4-戊二酮,3-[氨基(丙基硫代)亚甲基]- | 139177-77-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• 中文名称: 2,4-戊二酮,3-[氨基(丙基硫代)亚甲基]-
• 英文名称: 3-<(propylthio)aminomethylene>pentane-2,4-dione
• 英文别名: 3-[amino(propylsulfanyl)methylidene]pentane-2,4-dione
• CAS: 139177-77-8
• 化学式: C₉H₁₅NO₂S
• 分子量: 201.29
• InChiKey: VQGVVYMGXSQVGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  13.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  60.16
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2,4-戊二酮,3-[氨基(丙基硫代)亚甲基]- 在 cobalt(II) acetate 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以89%的产率得到1-amino-1-propylthiobut-1-en-3-one
  参考文献：
  名称：

  Synthesis of the N,S-acetals of diacyl- and alkoxycarbonyl(acyl)ketenes with ?-dicarbonyl compounds, organic thiocyanates, and nickel(2+) complexes

  摘要：

  An effective method is proposed for the production of the N,S-acetals of diacylketenes and acyl(alkoxycarbonyl)ketenes, based on the addition of methylene-active beta-diketones and beta-ketoesters to alkyl and aryl thiocyanates catalyzed by Ni(2+) acetylacetonate. Methods are indicated for the synthetic utilization of diacetylketene N,S-acetals and include their conversion to ketene aminals, chelation with boron compounds, and deacylation of derivatives of monoacetylketene with methanol in the presence of Co(2+) acetate.

  DOI：

  10.1007/bf00961051
• 作为产物：
  描述：

  硫氰酸丙酯 、 乙酰丙酮 在 bis(acetylacetonate)nickel(II) 作用下， 以79%的产率得到2,4-戊二酮,3-[氨基(丙基硫代)亚甲基]-
  参考文献：
  名称：

  Synthesis of the N,S-acetals of diacyl- and alkoxycarbonyl(acyl)ketenes with ?-dicarbonyl compounds, organic thiocyanates, and nickel(2+) complexes

  摘要：

  An effective method is proposed for the production of the N,S-acetals of diacylketenes and acyl(alkoxycarbonyl)ketenes, based on the addition of methylene-active beta-diketones and beta-ketoesters to alkyl and aryl thiocyanates catalyzed by Ni(2+) acetylacetonate. Methods are indicated for the synthetic utilization of diacetylketene N,S-acetals and include their conversion to ketene aminals, chelation with boron compounds, and deacylation of derivatives of monoacetylketene with methanol in the presence of Co(2+) acetate.

  DOI：

  10.1007/bf00961051