4-methoxyphenyl-2'-pyrrolylthione | 371148-99-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-methoxyphenyl-2'-pyrrolylthione
• 英文别名: (4-methoxyphenyl)-(1H-pyrrol-2-yl)methanethione
• CAS: 371148-99-1
• 化学式: C₁₂H₁₁NOS
• 分子量: 217.291
• InChiKey: PRRNOHVCXIWSMB-UHFFFAOYSA-N

物化性质

• 熔点：
  97 °C
• 沸点：
  386.4±48.0 °C(Predicted)
• 密度：
  1.222±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  57.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  高铼酸钾 、 乙醇 、 4-methoxyphenyl-2'-pyrrolylthione 在 SnCl₂ 、 HCl 、 KHCO₃ 作用下， 以 乙醇 、 水 为溶剂， 以69%的产率得到ReO(OC2H5)(4-methoxyphenyl-2'-pyrrolylthione)2
  参考文献：
  名称：

  Synthesis and molecular structure of 4-methoxyphenyl-2′-pyrrolylthione and its rhenium complex

  摘要：

  A bidentate monoanionic N,S-ligand, 4-methoxyphenyl-2'-pyrrolylthione (1) was synthesised via an oxygen-to-sulphur exchange in the corresponding ketone and then fully characterised. A trinuclear complex (2) of rhenium with this compound was obtained in a reaction of KReO4 with 1 in the presence of a reducing agent in aqueous ethanol, followed by slow precipitation from chloroform-hexane. The structure of compound 2 corresponds to the formula [Re3O4(C12H10NOS)(6)](+1)[ReO4](-1).2CH(3)CH(2)OH. A single crystal X-ray diffraction study was performed for this complex. The following crystal data were obtained for 2: M-r = 2262.556, monoclinic, space group C2/c, a = 34.6651(2) Angstrom, b = 11.5694(1) Angstrom, c = 24.6839(2) Angstrom, beta = 128.0350(4)degrees, V = 7797.3(1) Angstrom(3), Z = 4. The molecule contains a linear backbone [O=Re-O-Re-O-Re=O](+7) with six bidentate ligands 1 bonded by three rhenium coordination centres in equatorial planes. Such structures are uncommon for Re (V) complexes with heterocyclic bidentate nitrogen-containing ligands, which often exist as binuclear molecules. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(03)00088-4