S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] ethanethioate | 1248580-97-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢呋喃
• 英文名称: S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] ethanethioate
• CAS: 1248580-97-3
• 化学式: C₁₁H₁₂Br₂O₃S
• 分子量: 384.088
• InChiKey: PZGLWULNAPOLJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  68.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] ethanethioate 在 盐酸 、 甲醇 作用下， 反应 4.0h， 以48%的产率得到5-(Dibromomethylidene)-3-(1-sulfanylbutyl)furan-2-one
  参考文献：
  名称：

  Fimbrolide disulfanes: synthesis and crystal interactions

  摘要：

  A series of novel fimbrolide disulfanes is synthesized and a crystal structure analysis reveals interesting inter-molecular halogen-bonding and C=O center dot center dot center dot C=O (carbonyl-carbonyl) dipolar interactions. Molecular modelling studies with the target protein display significant halogen-bonding interactions in the ligand -binding site. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.07.059
• 作为产物：
  描述：

  3-(1-bromobutyl)-5-(dibromomethylene)furan-2(5H)-one 、 potassium thioacetate 以 丙酮 为溶剂， 反应 1.0h， 以95%的产率得到S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] ethanethioate
  参考文献：
  名称：

  Fimbrolide disulfanes: synthesis and crystal interactions

  摘要：

  A series of novel fimbrolide disulfanes is synthesized and a crystal structure analysis reveals interesting inter-molecular halogen-bonding and C=O center dot center dot center dot C=O (carbonyl-carbonyl) dipolar interactions. Molecular modelling studies with the target protein display significant halogen-bonding interactions in the ligand -binding site. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.07.059

文献信息

• An unusual synthesis and crystal interaction studies of a highly functionalised thiophene system
  作者：Samuel K. Kutty、Mohan M. Bhadbhade、George Iskander、David StC. Black、Naresh Kumar

  DOI：10.1016/j.tetlet.2014.05.071

  日期：2014.7

  Several novel functionalised thiophenes have been synthesised via an unusual acid catalysed reaction of S-acetyl fimbrolides. The crystal structure analysis of one of the thiophene products reveals interesting intermolecular hydrogen bonding and carbonyl-carbonyl (C=O center dot center dot center dot C=O) dipolar interactions. (C) 2014 Elsevier Ltd. All rights reserved.