2-(N-isopropyl)carboxamide-1,3-dithiane | 1190308-24-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二噻烷
• 英文名称: 2-(N-isopropyl)carboxamide-1,3-dithiane
• 英文别名: N-propan-2-yl-1,3-dithiane-2-carboxamide
• CAS: 1190308-24-7
• 化学式: C₈H₁₅NOS₂
• 分子量: 205.345
• InChiKey: XVXGKHVHTRQDEB-UHFFFAOYSA-N

物化性质

• 沸点：
  402.3±45.0 °C(predicted)
• 密度：
  1.148±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  79.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(N-isopropyl)carboxamide-1,3-dithiane 在 间氯过氧苯甲酸 作用下， 以 乙醚 为溶剂， 以36%的产率得到2-(N-isopropyl)carboxamide-1,3-dithiane-trans-1,3-dioxide
  参考文献：
  名称：

  Stereoselective Chemo-Enzymatic Approaches to the Synthesis of C ₂ 1,3-Dithiane-1,3-dioxide

  摘要：

  Two enzyme-mediated methods are presented for the preparation of enantiomerically enriched C2 1,3-dithiane-1,3-dioxide. The first takes advantage of a trans stereoselective oxidation by NaIO4 of enantiomerically pure (R) 1,3-dithiane-1-oxide obtained by cyclohexanone monooxygenase. In the second method, a kinetic resolution consisting of a domino hydrolysis-decarboxylation process of (+/-) 2-carbethoxy-1,3-dithiane-trans-1,3-dioxide is described. The target molecule is obtained with enantiomeric excesses up to 90%.

  DOI：

  10.1080/10426500902856446
• 作为产物：
  描述：

  1,3-二噻烷-2-甲酰氯 、 异丙胺 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 2-(N-isopropyl)carboxamide-1,3-dithiane
  参考文献：
  名称：

  Stereoselective Chemo-Enzymatic Approaches to the Synthesis of C ₂ 1,3-Dithiane-1,3-dioxide

  摘要：

  Two enzyme-mediated methods are presented for the preparation of enantiomerically enriched C2 1,3-dithiane-1,3-dioxide. The first takes advantage of a trans stereoselective oxidation by NaIO4 of enantiomerically pure (R) 1,3-dithiane-1-oxide obtained by cyclohexanone monooxygenase. In the second method, a kinetic resolution consisting of a domino hydrolysis-decarboxylation process of (+/-) 2-carbethoxy-1,3-dithiane-trans-1,3-dioxide is described. The target molecule is obtained with enantiomeric excesses up to 90%.

  DOI：

  10.1080/10426500902856446