2,4-bis(phenylthio)-1,3-dithia-2λ5,4λ5-diphosphetane 2,4-disulphide | 60118-15-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4-bis(phenylthio)-1,3-dithia-2λ5,4λ5-diphosphetane 2,4-disulphide
• 英文别名: trans-2.4-diphenylsulfanyl-1.3-dithia-2.4-diphosphetane-2.4-disulfide；trans-2.4-Diphenylmercapto-1.3-dithia-2.4-diphosphetan-2.4-disulfid
• CAS: 60118-15-2
• 化学式: C₁₂H₁₀P₂S₆
• 分子量: 408.555
• InChiKey: HJZDPELYBYVCES-HDJSIYSDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  苯硫酚 在 tetraphosphorus decasulfide 、 xylene 作用下， 生成 2,4-bis(phenylthio)-1,3-dithia-2λ5,4λ5-diphosphetane 2,4-disulphide
  参考文献：
  名称：

  Rosnati, Gazzetta Chimica Italiana, 1946, vol. 76, p. 272,277

  摘要：

  DOI：

文献信息

• Maier; Daly, Chimia, 1964, vol. 18, p. 217
  作者：Maier、Daly

  DOI：——

  日期：——
• Phosphorus-31 solid-state nuclear magnetic resonance spectroscopy, individual gauge for localized orbitals calculations and crystal structures of dithiadiphosphetanes [RSP(S)S]2(R = alkyl or aryl)
  作者：Gisela Ohms、Ulrich Fleischer、Volker Kaiser

  DOI：10.1039/dt9950001297

  日期：——

  For a number of dithiadiphosphetanes [RSP(S)S](2) 1 the P-31 nuclear magnetic shielding tenser has been investigated. Phosphorus chemical shift delta(iso) and principal values of the shielding tenser sigma(ii) have been calculated from CP MAS (cross polarization magic angle spinning) spectra. The orientation of the principal axes of the shielding tenser with respect to the dipolar coupling Vector has been determined from the static powder spectra of [MeSP(S)S](2) 1a. Ab initio calculations of the P-31 shielding tenser have been performed using the individual gauge for localized orbitals method. The calculated data correspond well with the experimental. The most shielded component (the corresponding axis is 3) is approximately perpendicular to the PS2P ring plane (angle P ... P-3 approximate to 107 degrees for [MeSP(S)S](2)). Axis 2 is perpendicular to the S=P-S(3) plane. Since axis 1 is perpendicular to axes 2 and 3 it intersects the S-P-S angle of both the terminal S atoms. The crystal structures of compounds [C6H11SP(S)S](2) 1c and [PhCH(2)SP(S)S](2) 1d have been determined. Both compounds crystallize in the monoclinic space group no. 14 (1c P2(1)/a, 1d P2(1)/n). The unit cell of 1c contains two crystallographically independent molecules.