2-bromo-3-methyl-2,4-dinitrothiol-3,4-ene-1,1-dioxide | 503610-13-7

• 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: 2-bromo-3-methyl-2,4-dinitrothiol-3,4-ene-1,1-dioxide
• 英文别名: 2-bromo-3-methyl-2,4-dinitro-3-thiolene 1,1-dioxide；2-Bromo-3-methyl-2,4-dinitro-3-thiolene 1,1-di-oxide；5-bromo-4-methyl-3,5-dinitro-2H-thiophene 1,1-dioxide
• CAS: 503610-13-7
• 化学式: C₅H₅BrN₂O₆S
• 分子量: 301.074
• InChiKey: HPNLBQCFMPQYCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  134
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  吡啶 、 2-bromo-3-methyl-2,4-dinitrothiol-3,4-ene-1,1-dioxide 以 乙醇 为溶剂， 以59%的产率得到pyridinium 3-methyl-4(2)-nitro-1,1-dioxothio-3,4-en-2-yl-2(4)-nitronate
  参考文献：
  名称：

  2-Halo-2,4-dinitrothiolene-1,1-dioxides in Reaction with Pyridine

  摘要：

  DOI：

  10.1023/b:rujo.0000010196.02608.89
• 作为产物：
  描述：

  3-methyl-2,2,4-trinitro-3-thiolene 1,1-dioxide 在 氢氧化钾 、 双氧水 、 溴 、 sodium ethanolate 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 1.0h， 生成 2-bromo-3-methyl-2,4-dinitrothiol-3,4-ene-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

文献信息

• ——
  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.
• 2-Halo-2,4-dinitrothiolene-1,1-dioxides in Reaction with Pyridine
  作者：V. M. Berestovitskaya、I. E. Efremova、L. V. Lapshina、E. A. Sheremet

  DOI：10.1023/b:rujo.0000010196.02608.89

  日期：2003.8