1,5,2-dithiazepane 1,1-dioxide | 1146525-95-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 1,5,2-dithiazepane 1,1-dioxide
• CAS: 1146525-95-2
• 化学式: C₄H₉NO₂S₂
• 分子量: 167.253
• InChiKey: JBKZQORKHUORRD-UHFFFAOYSA-N

物化性质

• 沸点：
  321.1±52.0 °C(Predicted)
• 密度：
  1.324±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,5,2-dithiazepane 1,1-dioxide 、 3-甲基苄溴 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以85%的产率得到2-(3-methylbenzyl)-1,5,2-dithiazepane 1,1-dioxide
  参考文献：
  名称：

  Synthesis of a Library of 1,5,2-Dithiazepine 1,1-Dioxides. Part 1: A One-Pot Sulfonylation/Thia-Michael Protocol

  摘要：

  A novel one-pot sulfonylation/intramolecular thia-Michael protocol is reported for the synthesis of 1,5,2-dithiazepine 1,1-dioxides. Sulfonylation between cysteine ethyl ester/cysteamine and 2-chloroethanesulfonyl chloride, followed by in situ intramolecular thia-Michael addition, was achieved and afforded the titled 1,5,2-dithiazepine-1,1-dioxide scaffolds. Diversification was demonstrated for future library synthesis.

  DOI：

  10.3987/com-12-s(n)121
• 作为产物：
  描述：

  2-氯乙烷磺酰氯 、 半胱胺盐酸盐 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以32%的产率得到1,5,2-dithiazepane 1,1-dioxide
  参考文献：
  名称：

  Synthesis of a Library of 1,5,2-Dithiazepine 1,1-Dioxides. Part 1: A One-Pot Sulfonylation/Thia-Michael Protocol

  摘要：

  A novel one-pot sulfonylation/intramolecular thia-Michael protocol is reported for the synthesis of 1,5,2-dithiazepine 1,1-dioxides. Sulfonylation between cysteine ethyl ester/cysteamine and 2-chloroethanesulfonyl chloride, followed by in situ intramolecular thia-Michael addition, was achieved and afforded the titled 1,5,2-dithiazepine-1,1-dioxide scaffolds. Diversification was demonstrated for future library synthesis.

  DOI：

  10.3987/com-12-s(n)121

文献信息

• Synthesis of a Library of 1,5,2-Dithiazepine 1,1-Dioxides. Part 1: A One-Pot Sulfonylation/Thia-Michael Protocol
  作者：Paul R. Hanson、Qin Zang、Aihua Zhou、Salim Javed、Pradip K. Maity、Chirs A. Knudtson、Danse Bi、Jared J. Hastings、Fatima Z. Basha

  DOI：10.3987/com-12-s(n)121

  日期：——

  A novel one-pot sulfonylation/intramolecular thia-Michael protocol is reported for the synthesis of 1,5,2-dithiazepine 1,1-dioxides. Sulfonylation between cysteine ethyl ester/cysteamine and 2-chloroethanesulfonyl chloride, followed by in situ intramolecular thia-Michael addition, was achieved and afforded the titled 1,5,2-dithiazepine-1,1-dioxide scaffolds. Diversification was demonstrated for future library synthesis.