bis(3-(ethylsulfinyl)propyl) sulfide | 101835-55-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: bis(3-(ethylsulfinyl)propyl) sulfide
• 英文别名: 3,7,11-trithiatridecane；bis-(3-ethylsulfanyl-propyl)-sulfide；Bis-(3-aethylmercapto-propyl)-sulfid；1-Ethylsulfanyl-3-(3-ethylsulfanylpropylsulfanyl)propane
• CAS: 101835-55-6
• 化学式: C₁₀H₂₂S₃
• 分子量: 238.483
• InChiKey: DIGUPJRRGYCOIK-UHFFFAOYSA-N

物化性质

• 沸点：
  348.4±27.0 °C(Predicted)
• 密度：
  1.012±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  75.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  trans-(RuBr2(S(CH2)3CH2)4) 、 bis(3-(ethylsulfinyl)propyl) sulfide 以 二氯甲烷 为溶剂， 生成 all-cis-(RuBr₂(S(CH₂)3CH₂)((EtSO(CH₂)3)2S))
  参考文献：
  名称：

  Riley, Dennis P.; Oliver, Joel D., Inorganic Chemistry, 1986, vol. 25, # 11, p. 1825 - 1830

  摘要：

  DOI：
• 作为产物：
  描述：

  3-mercaptopropyl sulfide 在 硫酸二乙酯 作用下， 生成 bis(3-(ethylsulfinyl)propyl) sulfide 、 对硝基甲苯
  参考文献：
  名称：

  Antweiler,H.J., Diss.S.44

  摘要：

  DOI：

文献信息

• Platinum(II) complexes of the tridentate thioether ligands RS(CH₂)₃S(CH₂)₃SR (R = Et, iPr, Ph). Structures of [PtCl (iPrS(CH₂)₃S(CH₂)₃SiPr)][BF₄], [PtI(PhS(CH₂)₃S(CH₂)₂SPh)][BF₄], and [Pt(PPh₃)(iPrS(CH₂)₃S(CH₂)₃SiPr)][BF₄]₂•CH₂Cl₂
  作者：Stephen J. Loeb、James R. Mansfield

  DOI：10.1139/v96-156

  日期：1996.7.1

  The tridentate thioether ligands RS(CH₂)₃S(CH₂)₃SR (L¹, R = Et; L², R = iPr, L³, R = Ph) were synthesized by nucleophilic addition of thiolate, SR⁻, to the ditosylate TsO(CH₂)₃S(CH₂)₃OTs. The complexes [PtX(Lⁿ)][BF₄] were prepared by displacement of 1,5-COD from [PtX₂(1,5-COD)] (X = Cl, I) in the presence of one equivalent of AgBF₄ and one equivalent of thioether ligand. [PtCl(L²)][BF₄] crystallized in the monoclinic space group P2₁/c with a = 10.409(6), b = 14.180(4), c = 13.726(8) Å, β = 104.49(4)°, V = 1961(2) ų and Z = 4. The structure refined toR = 5.62% and R_w = 6.86% for 2121 reflections with F₀² > 3σ(F_o²). [PtI(L³)][BF₄] crystallized in the monoclinic space group P2₁/n with a = 13.415(4), b = 12.350(5), c = 14.316(5) Å, β = 107.48(3)°, V = 2262(1) ų and Z = 4. The structure refined to R = 4.85% and R_w = 6.33% for 2168 reflections with F_o² > 3σ(F_o²). In both compounds, the thioether ligand acts as a tridentate chelator occupying three of the four sites of the square-planar Pt(II) complex. Variable temperature ¹³C¹H} NMR verified that there are three possible stereoisomers for these complexes resulting from inversion at sulphur: meso-A, meso-B, and racemic. Thermodynamic parameters were calculated for the interconversion among isomers of [PtCl(L²)][BF₄] by a full line-shape analysis. Removal of chloride ligand from [PtCl(L²)][BF₄] with Ag⁺ in the presence of PPh₃ yielded the phosphine adduct [Pt(PPh₃)(L²)][BF₄]₂, which crystallized in the triclinic space group [Formula: see text] with a = 13.266(3), b = 11.315(2), c = 13.970(2) Å, α = 106.04(2)°, β = 84.95(2)°, γ = 86.56(2)°, V = 1999.7(7) ų and Z = 2. The structure refined to R = 4.22% and R_w = 5.38% for 4493 reflections with F_o² > 3σ(F_o²). Unlike the two halide complex structures, which crystallized in the meso-B form, [Pt(PPh₃)(L²][BF₄]₂ crystallized in the racemic form. Key words: tridentate thioether ligand, crystal structure, platinum(II) halide, dynamic NMR spectroscopy.

  三齿硫醚配体RS(CH2)3S(CH2)3SR（L1，R = Et；L2，R = iPr；L3，R = Ph）通过巯基SR-亲核加成到二对甲苯磺酸酯TsO(CH2)3S(CH2)3OTs合成。在一当量AgBF4和一当量硫醚配体存在下，通过将[PtX2(1,5-COD)]（X = Cl，I）中的1,5-COD置换制备了配合物[PtX(Ln)][BF4]。[PtCl(L2)][BF4]结晶于单斜晶系P21/c，a = 10.409(6)，b = 14.180(4)，c = 13.726(8) Å，β = 104.49(4)°，V = 1961(2) Å3，Z = 4。该结构经过修正得到R = 5.62%和Rw = 6.86%，对于F02 > 3σ(Fo2)的2121个反射。[PtI(L3)][BF4]结晶于单斜晶系P21/n，a = 13.415(4)，b = 12.350(5)，c = 14.316(5) Å，β = 107.48(3)°，V = 2262(1) Å3，Z = 4。该结构经过修正得到R = 4.85%和Rw = 6.33%，对于F02 > 3σ(Fo2)的2168个反射。在这两种化合物中，硫醚配体作为三齿螯合物占据方平面Pt(II)配合物的四个位置中的三个。变温13C1H} NMR验证了这些配合物存在三种可能的立体异构体，由于硫的反转而产生：meso-A，meso-B和racemic。通过全线形分析计算了[PtCl(L2)][BF4]异构体间的互变热力学参数。在PPh3存在下，通过Ag+从[PtCl(L2)][BF4]中去除氯配体得到膦加合物[Pt(PPh3)(L2)][BF4]2，其结晶于三斜晶系，a = 13.266(3)，b = 11.315(2)，c = 13.970(2) Å，α = 106.04(2)°，β = 84.95(2)°，γ = 86.56(2)°，V = 1999.7(7) Å3，Z = 2。该结构经过修正得到R = 4.22%和Rw = 5.38%，对于F02 > 3σ(Fo2)的4493个反射。与两个卤化物配合物结构不同，后者以racemic形式结晶，[Pt(PPh3)(L2)][BF4]2以racemic形式结晶。关键词：三齿硫醚配体，晶体结构，铂(II)卤化物，动态NMR光谱。
• Antweiler,H.J., Diss.<Bonn 1935>S.44
  作者：Antweiler,H.J.

  DOI：——

  日期：——
• Riley, Dennis P.; Oliver, Joel D., Inorganic Chemistry, 1986, vol. 25, # 11, p. 1825 - 1830
  作者：Riley, Dennis P.、Oliver, Joel D.

  DOI：——

  日期：——