[Fe(tris(2-pyridylthio)methane(-1H))(pyridine-2-thiolate)]O3SCF3 | 1262544-82-0

• 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: [Fe(tris(2-pyridylthio)methane(-1H))(pyridine-2-thiolate)]O3SCF3
• 英文别名: 2-[bis(pyridin-2-ylsulfanyl)methylsulfanyl]pyridine;iron(3+);pyridine-2-thiolate;trifluoromethanesulfonate
• CAS: 1262544-82-0
• 化学式: CF₃O₃S*C₂₁H₁₆FeN₄S₄
• 分子量: 657.566
• InChiKey: IMUXSFMZDWFJIN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.03
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  194
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  [Fe(tris(2-pyridylthio)methane(-1H))(pyridine-2-thiolate)] 、 氧气 、 triethylammonium triflate 以 not given 为溶剂， 生成 [Fe(tris(2-pyridylthio)methane(-1H))(pyridine-2-thiolate)]O3SCF3
  参考文献：
  名称：

  Rearrangement of the Tris(2-pyridylthio)methanido Ligand in an Iron(II) Complex Containing an Fe−C Bond

  摘要：

  Iron(11) tris(2-pyridylthio)methanido (1) containing an Fe-C bond, obtained from the reaction of tris(2-pyridylthio)methane (HL1) and iron(II) triflate, reacts with protic acid to generate iron(II) bis(2-pyridylthio)carbene (la). The carbene complex is converted to an iron(II) complex (2) of the 1-[bis(2-pyridylthio)methyl]pyridine-2-thione ligand (L-3) upon treatment with a base. Complex 2 reversibly transforms to la in the presence of an acid. During the transformation of 1 to 2, a novel rearrangement of L-1 to L-3 takes place. The iron(II) complexes are reactive toward dioxygen to form the corresponding iron(III) complexes.

  DOI：

  10.1021/ic101913p