O,O-2,3-dimethylbutylene dithiophosphate sodium salt | 59825-34-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机二硫代磷酸及其衍生物
• 英文名称: O,O-2,3-dimethylbutylene dithiophosphate sodium salt
• 英文别名: sodium O,O-2,3-dimethylbutylene dithiophosphate；4,4,5,5-tetramethyl-2-thioxo-2λ⁵-[1,3,2]dioxaphospholane-2-thiol; sodium salt；sodium;4,4,5,5-tetramethyl-2-sulfanylidene-2-sulfido-1,3,2λ5-dioxaphospholane
• CAS: 59825-34-2
• 化学式: C₆H₁₂O₂PS₂*Na
• 分子量: 234.256
• InChiKey: JWCZRJZWSODINA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.63
• 重原子数：
  12.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  O,O-2,3-dimethylbutylene dithiophosphate sodium salt 在 2-bromo-1-methyl-pyridinium iodide 作用下， 以 甲醇 为溶剂， 反应 1.5h， 以82%的产率得到4,4,5,5-tetramethyl-2-sulfanylidene-2-[(4,4,5,5-tetramethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl)sulfanyl]-1,3,2λ5-dioxaphospholane
  参考文献：
  名称：

  A Facile Method for the Preparation of Cyclic Trithiopyrophosphate

  摘要：

  Cyclic trithiopyrophosphates can be prepared from the reaction of alkali metal dithiophosphates or pyridinium dithiophosphates with 2-bromo-1-methylpyridinium iodide in high yields under mild and efficient conditions.

  DOI：

  10.1080/00397919108021580

文献信息

• Synthesis, characterization, and antimicrobial activites of some dithiophosphate silane complexes
  作者：Adnan A.S. El khaldy、Afef Janen、Alaa Abushanab、Ebony Stallworth

  DOI：10.1515/mgmc-2015-0029

  日期：2016.1.1

  Abstract The compounds MeCl2Si[S2P(OR)2], MeClSi[S2POGO]2, and MeSi[S2P(OR)2]3 (where R=Et, n-Pr, i-Pr, i-Bu, and Ph; G=-CH2CMe2CH2-, -CH2CEt2CH2-, and -CMe2CMe2-) have been prepared by reacting the sodium salt of the appropriate dithiophosphoric acid or the acid itself with MeSiCl3 in 1:1, 1:2, and 1:3 molar ratios, in benzene, at reflux. These compounds are yellow oily liquids and soluble in common

  摘要 化合物 MeCl2Si[S2P(OR)2]、MeClSi[S2POGO]2 和 MeSi[S2P(OR)2]3（其中 R=Et、n-Pr、i-Pr、i-Bu 和 Ph；G =-CH2CMe2CH2-、-CH2CEt2CH2- 和 -CMe2CMe2-) 是通过适当的二硫代磷酸的钠盐或酸本身与 MeSiCl3 以 1:1、1:2 和 1:3 的摩尔比反应制备的，在苯，回流。这些化合物是黄色油状液体，可溶于普通有机溶剂。分子量测定对应于单体。这些化合物已通过元素分析和 1H、13C、29Si 和 31P NMR 光谱表征。配体以单齿模式与硅原子配位，而硅原子又显示出四面体环境。筛选这些复合物的抗菌活性得到了积极的结果。
• Dimethyltellurium(IV) derivatives with mixed 1,1-dithio ligands. Crystal structures of Me₂Te[S₂CNMe₂][S₂COEt] and Me₂Te[S₂CNEt₂][S₂COMe]
  作者：John E Drake、Layla N Khasrou、Anil G Mislankar、Raju Ratnani

  DOI：10.1139/v99-123

  日期：1999.7.1

  Mixed ligand derivatives of Me₂TeLL'₂, where L = N,N-dialkyl dithiocarbamate or O,O-alkylene dithiophosphate and L' = O-alkyl dithiocarbonate, have been synthesized and characterized by elemental analysis, ¹H, ¹³C, ³¹P, and ¹²⁵Te NMR spectroscopy and infrared and Raman spectroscopy, and X-ray crystallography. Me₂Te[S₂CNMe₂][S₂COEt], 8: P[Formula: see text] (no. 2), with cell parameters a = 10.073(3) Å, b = 10.139(2) Å, c = 9.108(2) Å, α = 92.36(2)°, β = 115.55(2)°, γ = 111.19(2)°, V = 760.7(4) ų, Z = 2, R = 0.0343, R_w = 0.0296. Me₂Te[S₂CNEt₂][S₂COMe], 9: P2₁/c (no. 14) with cell parameters a = 9.881(4) Å, b = 17.671(3) Å, c = 10.149(4) Å, β = 113.65(3)°, V = 1623.3(10) ų, Z = 4, R = 0.0567, R_w = 0.0514. The immediate environment about tellurium in both molecules is essentially that of a saw-horse structure in which the lone pair is apparently stereochemically active and occupying an equatorial position in a distorted trigonal bipyramid. The S-Te-S angles in the two molecules are 166.87(6)° and 162.0(1)° for 8 and 9, respectively. In both molecules, the Te—S bonds to the dithiocarbamate groups are slightly shorter than those to dithiocarbonates. The dithiocarbamate groups are oriented to give secondary interactions involving the apparently terminal sulfur atoms resulting in Te—S distances of 3.205(2) and 3.277(4) Å, respectively, in 8 and 9. However, only in 9 is there a similar Te—S distance of 3.346(5) Å involving the S₂COMe group because in 8, the OEt group of S₂COEt, rather than the terminal S atom, is oriented toward Te. Key words: structure, tellurium, methyl, dithiocarbamates, dithiocarbonates, dithiophosphates.

  Me₂TeLL'₂的混合配体衍生物已经通过元素分析、¹H、¹³C、³¹P和¹²⁵Te核磁共振光谱、红外和拉曼光谱以及X射线晶体学合成和表征，其中L = N,N-二烷基二硫代氨基甲酸盐或O,O-烷基二硫代磷酸酯，L' = O-烷基二硫代碳酸酯。Me₂Te[S₂CNMe₂][S₂COEt]，8：P[Formula: see text]（编号2），晶胞参数a = 10.073(3) Å，b = 10.139(2) Å，c = 9.108(2) Å，α = 92.36(2)°，β = 115.55(2)°，γ = 111.19(2)°，V = 760.7(4) ų，Z = 2，R = 0.0343，R_w = 0.0296。Me₂Te[S₂CNEt₂][S₂COMe]，9：P2₁/c（编号14），晶胞参数a = 9.881(4) Å，b = 17.671(3) Å，c = 10.149(4) Å，β = 113.65(3)°，V = 1623.3(10) ų，Z = 4，R = 0.0567，R_w = 0.0514。这两种分子中碲的周围环境基本上是一个锯齿结构，其中孤对电子显然是立体化学活性的，并占据一个畸变的三角双锥体的轴位。两种分子中的S-Te-S角分别为166.87(6)°和162.0(1)°。在这两种分子中，碲与二硫代氨基甲酸盐基团的键稍短于与二硫代碳酸酯的键。二硫代氨基甲酸盐基团的定向使得似乎末端硫原子参与次要相互作用，导致8和9中分别为3.205(2) Å和3.277(4) Å的Te-S距离。然而，仅在9中，涉及S₂COMe基团的Te-S距离为3.346(5) Å，因为在8中，S₂COEt的OE基团而不是末端S原子定向向碲。关键词：结构、碲、甲基、二硫代氨基甲酸盐、二硫代碳酸酯、二硫代磷酸酯。
• Syntheses, density functional and sparkle PM6 semi empirical theoretical studies of O,O′-dialkyl/alkylenedithiophosphate derivatives of tin(IV) phthalocyanine adducts
  作者：A.A.S. Elkhaldy、Ahmed M. Mkadmh、Richard J. Staples、Yannic Boni、Alaa Abu-Shanab、Zaki S. Safi、Nuha A. Wazzan

  DOI：10.1016/j.molstruc.2018.04.039

  日期：2018.9

  Abstract Seven new PcSn [S2P(OR)2]2 and PcSn [S2P(OGO)2]2 tin complexes where Pc is phthalocynine, R = Et, n-Pr, ios-Pr and tert-Bu and G = CH2CMe2CH2, CH2CEt2CH2, and CMe2CMe2 were synthesized and characterized by elemental analyses, Molecular weight determinations, IR and 31P spectroscopy. A sudden novel PcSn [SP(OR)2O]2 where R = iso-Pr has been recovered upon the hydrolysis of the complex with

  摘要 七种新的 PcSn [S2P(OR)2]2 和 PcSn [S2P(OGO)2]2 锡配合物，其中 Pc 是酞菁，R = Et、n-Pr、ios-Pr 和 tert-Bu，G = CH2CMe2CH2、CH2CEt2CH2和 CMe2CMe2 被合成并通过元素分析、分子量测定、IR 和 31P 光谱表征。一种突然的新型 PcSn [SP(OR)2O]2，其中 R = iso-Pr 在重结晶过程中与 R = iso-Pr 的复合物水解后被回收。微量分析和 31P NMR 数据显示所有配合物中的金属配体（O,O'-二烷基和亚烷基二硫代磷酸酯）摩尔比为 1:2。在 B3LYP 泛函中对几何进行了全面优化，其中使用的基组被指定为通用基组，并评估了复合物的几何结构和电子特性。通过频率计算确认优化的几何形状在势能表面上是最小值。通过将 12 的计算几何参数与其观察到的对应物进行比较，已确定所采用
• Drake, John E.; Mislankar, Anil G.; Ratnani, Raju, Canadian Journal of Chemistry, 1994, vol. 72, # 8, p. 1830 - 1838
  作者：Drake, John E.、Mislankar, Anil G.、Ratnani, Raju

  DOI：——

  日期：——
• Drake, John E.; Mislankar, Anil G.; Ratnani, Raju, Canadian Journal of Chemistry, 1995, vol. 73, # 7, p. 915 - 928
  作者：Drake, John E.、Mislankar, Anil G.、Ratnani, Raju、Yang, Jincai

  DOI：——

  日期：——