2-[(3-cyano-6-trifluoromethylpyridin-2-yl)sulfanyl]acetamide | 940814-14-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-[(3-cyano-6-trifluoromethylpyridin-2-yl)sulfanyl]acetamide
• 英文别名: 2-((3-Cyano-6-(trifluoromethyl)pyridin-2-yl)thio)acetamide；2-[3-cyano-6-(trifluoromethyl)pyridin-2-yl]sulfanylacetamide
• CAS: 940814-14-2
• 化学式: C₉H₆F₃N₃OS
• mdl: MFCD09373425
• 分子量: 261.227
• InChiKey: FUKYUDVFAVZJGF-UHFFFAOYSA-N

物化性质

• 熔点：
  168 °C(Solv: acetic acid (64-19-7))
• 沸点：
  408.5±45.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-[(3-cyano-6-trifluoromethylpyridin-2-yl)sulfanyl]acetamide 在 氢氧化钾 、 水 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以76%的产率得到3-amino-6-trifluoromethylthieno[2,3-b]pyridine-2-carboxamide
  参考文献：
  名称：

  Synthesis of 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile and ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate by the SNVin reaction

  摘要：

  Ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate and 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile were obtained by the S(N)Vin reaction. The latter compound was used in the synthesis of 2-alkylsulfanyl-6-trifluoromethylpyridin-3-carbonitriles, 3-amino-5-trifluoromethylthieno[2,3-b]pyridin-2-carboxamide, and 7-thifluoromethyl-2-spirocyclopentane-1,2,3,4-tetrahydropyrido[2',3':2,3]thieno[4,5-d]pyrim-idin-4-one.

  DOI：

  10.1134/s1070363209010186
• 作为产物：
  描述：

  2-mercapto-6-(trifluoromethyl)nicotinonitrile 、 氯乙酰胺 在 氢氧化钾 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以71%的产率得到2-[(3-cyano-6-trifluoromethylpyridin-2-yl)sulfanyl]acetamide
  参考文献：
  名称：

  Synthesis of 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile and ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate by the SNVin reaction

  摘要：

  Ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate and 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile were obtained by the S(N)Vin reaction. The latter compound was used in the synthesis of 2-alkylsulfanyl-6-trifluoromethylpyridin-3-carbonitriles, 3-amino-5-trifluoromethylthieno[2,3-b]pyridin-2-carboxamide, and 7-thifluoromethyl-2-spirocyclopentane-1,2,3,4-tetrahydropyrido[2',3':2,3]thieno[4,5-d]pyrim-idin-4-one.

  DOI：

  10.1134/s1070363209010186

文献信息

• Synthesis of 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile and ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate by the SNVin reaction
  作者：V. D. Dyachenko、R. P. Tkachev、A. D. Dyachenko

  DOI：10.1134/s1070363209010186

  日期：2009.1

  Ethyl 5-cyano-6-thioxo-1,6-dihydropyridine-2-carboxylate and 2-thioxo-6-trifluoromethyl-1,2-dihydropyridine-3-carbonitrile were obtained by the S(N)Vin reaction. The latter compound was used in the synthesis of 2-alkylsulfanyl-6-trifluoromethylpyridin-3-carbonitriles, 3-amino-5-trifluoromethylthieno[2,3-b]pyridin-2-carboxamide, and 7-thifluoromethyl-2-spirocyclopentane-1,2,3,4-tetrahydropyrido[2',3':2,3]thieno[4,5-d]pyrim-idin-4-one.