4-nitro-3-chloro-2-hydroxyimino-3-thiolene 1,1-dioxide | 91324-19-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢噻吩类
• 英文名称: 4-nitro-3-chloro-2-hydroxyimino-3-thiolene 1,1-dioxide
• 英文别名: 4-nitro-2-hydroximino-3-chloro-3-thiolene 1,1-dioxide；N-(4-chloro-3-nitro-1,1-dioxo-2H-thiophen-5-ylidene)hydroxylamine
• CAS: 91324-19-5
• 化学式: C₄H₃ClN₂O₅S
• 分子量: 226.597
• InChiKey: KSHFVPQPZKEHDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-nitro-3-chloro-2-hydroxyimino-3-thiolene 1,1-dioxide 在 硝酸 、 dinitrogen tetraoxide 作用下， 反应 1.0h， 以8%的产率得到3-Chloro-2,2,4-trinitro-2,5-dihydrothiophene 1,1-dioxide
  参考文献：
  名称：

  摘要：

  Procedures were developed for preparing representatives of a new type of halonitrothiolene 1,1-dioxides: mono- and dihalo derivatives of 2,2,4-tri- and 2,4-dinitro-3-thiolene 1,1-dioxides. An X-ray diffraction study showed that 2,5-dinitro-2,3-dichloro-3-thiolene 1,1-dioxide molecules exist in the crystal as enantiomeric pairs; the five-membered rings have the envelope conformation, with deviation of the sulfur atom from the ring plane; the halogen atom and nitro group at the multiple bond are essentially coplanar with the ring.

  DOI：

  10.1023/a:1020763118667
• 作为产物：
  描述：

  3-Chloro-4-nitro-2,5-dihydrothiophene 1,1-dioxide 在 dinitrogen tetraoxide 作用下， 以 四氢呋喃 为溶剂， 以78%的产率得到4-nitro-3-chloro-2-hydroxyimino-3-thiolene 1,1-dioxide
  参考文献：
  名称：

  Efremova, I.E.; Berestovitskaya, V.M.; Perekalin, V.V., Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 809 - 810

  摘要：

  DOI：

文献信息

• Efremova, I.E.; Berestovitskaya, V.M.; Perekalin, V.V., Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 809 - 810
  作者：Efremova, I.E.、Berestovitskaya, V.M.、Perekalin, V.V.

  DOI：——

  日期：——
• ——
  作者：V. M. Berestovitskaya、I. A. Litvinov、I. E. Efremova、L. V. Lapshina、D. B. Krivolapov、A. T. Gubaidullin

  DOI：10.1023/a:1020763118667

  日期：——

  Procedures were developed for preparing representatives of a new type of halonitrothiolene 1,1-dioxides: mono- and dihalo derivatives of 2,2,4-tri- and 2,4-dinitro-3-thiolene 1,1-dioxides. An X-ray diffraction study showed that 2,5-dinitro-2,3-dichloro-3-thiolene 1,1-dioxide molecules exist in the crystal as enantiomeric pairs; the five-membered rings have the envelope conformation, with deviation of the sulfur atom from the ring plane; the halogen atom and nitro group at the multiple bond are essentially coplanar with the ring.