4,5-双(苄基硫代)-1,2-二硫醇-3-硫醇 | 82504-65-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4,5-双(苄基硫代)-1,2-二硫醇-3-硫醇
• 英文名称: 4,5-bis(benzoylthio)-1,2-dithiol-3-thione
• 英文别名: 4,5-bis(benzoylsulfanyl)-1,2-dithiole-3-thione；4,5-bis(benzoylthio)-1,2-dithiole-3-thione；4,5-dibenzoylthio-1,2-dithiole-3-thione；S-(3-benzoylsulfanyl-5-sulfanylidenedithiol-4-yl) benzenecarbothioate
• CAS: 82504-65-2
• 化学式: C₁₇H₁₀O₂S₅
• 分子量: 406.595
• InChiKey: ACVFKHLFCLEUPR-UHFFFAOYSA-N

物化性质

• 沸点：
  512.1±60.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  167
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4,5-双(苄基硫代)-1,2-二硫醇-3-硫醇 在 cesiumhydroxide monohydrate 作用下， 以 甲醇 为溶剂， 以69.4%的产率得到caesium 4,5-dithiolato-1,2-dithiole-3-thione
  参考文献：
  名称：

  Synthesis, characterization and crystal structure of dicesium bis(1,2-dithiole-3,5-dithiolato-4-yl)disulfide

  摘要：

  Dicesium bis(1,2-dithiole-3,5-dithiolato-4-yl) disulfide, 3, was obtained by aerial oxidation of dicesium 1,3-dithiole-3-thione-4,5-dithiolate in aqueous ethanol. The dianion in 3, in the 4e special positions of the space group Pbcn, lies on a crystallographic twofold axis and has, therefore, C2 molecular symmetry. As a consequence the asymmetric unit consists of, in addition to one cesium atom, precisely one half of the anion. The negative charges of the dianion are sustained by 1,3-dithiolate groups. The cesium atom has 11 nearest sulfur atoms with Cs-S distances in the range 3.5762(11)-4.1383(11) angstrom, from five different anions and as a result provides complete three-dimensional connectivity throughout the structure. The vibrational spectra of 3 and related compounds, including dicesium 1,3-dithiole-3-thione-4,5-dithiolate are presented as are RHF calculations on [dmt](2) and [dmt-dmt](2) species. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.08.014
• 作为产物：
  描述：

  苯甲酰氯 、 1,2-dithiole-3-thione-4,5-dithiolate 在 四乙基溴化铵 、 氨 、 zinc(II) chloride 作用下， 生成 4,5-双(苄基硫代)-1,2-二硫醇-3-硫醇
  参考文献：
  名称：

  Steimecke, Guenter; Sieler, Hans-Joachim; Kirmse, Reinhard, Phosphorus and Sulfur and the Related Elements, 1981, vol. 12, p. 237 - 248

  摘要：

  DOI：

文献信息

• In(III), Tl(III) and V(IV) tris-chelates of the heterocyclic dithiolene and diselenolene ligands 1,3-dithiole-2-thione-4,5-dithiolate (dmit), 1,2-dithiole-3-thione-4,5-dithiolate (dmt) and 1,3-diselenole-2-selone-4,5-diselenolate (dsis). Crystal and molecular structure of (Bu4N)2 [V(dmt)3]
  作者：Ruth-Maria Olk、W. Dietzsch、R. Kirmse、J. Stach、E. Hoyer、L. Golič

  DOI：10.1016/s0020-1693(00)86553-6

  日期：1987.4

  Abstract Synthesis and characterization of the first trischelates of the dichalcogenolene ligands 1,3-dithiole-2-thione-4,5-dithiolate (dmit), 1,2-dithiole-3-thione-4,5-dithiolate (dmt)and 1,3-diselenole-2-selone-4,5-diselenolate (dsis) with the central ions In(III), Tl(III) and V(IV) are reported. On (Bu4N)2[V(dmt)3] the first X-ray structure of a dithiolene tris-chelate containing unsymmetric ligand

  摘要二氯萘酚配体1,3-二硫代-2-硫酮-4,5-二硫代（dmit），1,2-二硫代-3-硫酮-4,5-二硫代（dmt）和报道了具有中心离子In（III），Tl（III）和V（IV）的1,3-二硒基-2-硒酮-4,5-二硒酸酯（dsis）。在（Bu4N）2 [V（dmt）3]上进行了包含不对称配体的二硫代三螯合物的第一个X射线结构：该化合物结晶单斜的空间群P21 / c，在晶胞中有四个分子；a ＝ 16.264（3），b ＝ 17.319（4），c ＝ 21.554（4）A，β＝ 103.03（2）°。配体dmt导致[V（dmt）3] 2-中具有三个子配体的伪子午线排列的VS6部分的对称性非常低。
• Long Coherence Times in Nuclear Spin-Free Vanadyl Qubits
  作者：Chung-Jui Yu、Michael J. Graham、Joseph M. Zadrozny、Jens Niklas、Matthew D. Krzyaniak、Michael R. Wasielewski、Oleg G. Poluektov、Danna E. Freedman

  DOI：10.1021/jacs.6b08467

  日期：2016.11.9

  pulsed electron paramagnetic resonance (EPR) spectroscopy and compared the performance of these species with our recently reported set of vanadium tris(dithiolene) complexes. Crucially we demonstrate that solutions of 1-4 in SO2, a uniquely polar nuclear spin-free solvent, reveal T2 values of up to 152(6) μs, comparable to the best molecular qubit candidates. Upon transitioning to vanadyl species from the

  量子信息处理 (QIP) 提供了在从量子生物学到密码学等领域创造新领域的潜力。电子自旋量子位的两个关键品质因数（QIP 的最小单位）是相干时间 (T2)、量子位的寿命和自旋晶格弛豫时间 (T1)，即 T2 的热定义上限。为了实现 QIP，需要具有长相干时间的可处理量子位。最近对钒基量子位 (Ph4P-d20)2[V(C8S8)3] 的研究表明，在具有无核自旋环境的过渡金属配合物中可以实现毫秒 T2 时间。将这些原理应用于氧钒基复合物提供了一种途径，可以将先前建立的扁平氧钒基结构的表面相容性与长 T2 相结合。为此，我们研究了一系列四个量子位，(Ph4P)2[VO(C8S8)2] (1), (Ph4P)2[VO(β-C3S5)2] (2), (Ph4P)2[VO(α- )2] (3), 和(Ph4P)2[VO(C3S4O)2] (4)，通过脉冲电子顺磁共振 (EPR) 光谱并将这些物种
• Kochurani; Kandasamy; Singh, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 2003, vol. 42, # 9, p. 2344 - 2351
  作者：Kochurani、Kandasamy、Singh、Varghese, Babu

  DOI：——

  日期：——
• Third-Order Nonlinear Optical Properties of Sulfur-Rich Compounds
  作者：Jonathan G. Breitzer、Dana D. Dlott、Lawrence K. Iwaki、Sean M. Kirkpatrick、Thomas B. Rauchfuss

  DOI：10.1021/jp990137f

  日期：1999.9.1

  The molecular third-order optical nonlinearity gamma(R) (second hyperpolarizability or nonlinear refractive index) was measured for a series of sulfur-rich molecules: sulfur (Ss), carbon-sulfur compounds, and metal thiolate clusters. Z-scan techniques (pulse width 27 ps, wavelength 527 nm) were used to measure these properties in solution by comparing the solution to the pure solvent. Our approach is an efficient way to evaluate a number of different compounds and to quickly direct synthetic strategies for improved nonlinear and linear optical properties. The optical nonlinearities were evaluated in terms of figures of merit, \W\I-0 and [T](-1), where \W\I-0 is the ratio of nonlinear refraction to linear absorption and [T](-1) is the ratio of nonlinear refraction to nonlinear absorption. Among the carbon-sulfur compounds, C6S8O2 had the largest figures of merit: /W/I-0 = 4.3 x 10(-13) m(2) W-1 and [T](-1) > 5. The metal thiolate cluster with the largest second hyperpolarizability was [Zn10S4(SPh)(16)](4-) (gamma(R) = -7.8 x 10(-56) C m(4) V-3, -6.3 x 10(-31) esu). This cluster exhibited no measurable linear or nonlinear absorption, so the figures of merit were effectively infinite. Previous work on the second hyperpolarizability of sulfur-rich compounds examined species that were hampered by substantial linear absorption coefficients. The present work shows that high figures of merit can be achieved without significant linear or nonlinear absorption.
• US4761181A
  申请人：——

  公开号：US4761181A

  公开（公告）日：1988-08-02

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