2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester | 25902-98-1

• 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: 2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester
• 英文别名: diethyl 2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid；Diethyl 2,5-bis([(dimethylamino)carbothioyl]sulfanyl)terephthalate；diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
• CAS: 25902-98-1
• 化学式: C₁₈H₂₄N₂O₄S₄
• 分子量: 460.664
• InChiKey: MWXFOGYUPXBTAH-UHFFFAOYSA-N

物化性质

• 沸点：
  575.1±60.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  174
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 以88%的产率得到2,5-二巯基对苯二甲酸
  参考文献：
  名称：

  按需环环烷：以取代基为导向的自组装，折叠和结合

  摘要：

  通过以克规模自组装并且不进行任何色谱纯化，获得基于通过二硫键连接的双或四官能化的1，4-双硫代苯酚单元的对环环烷家族。这些所谓的dyn [4]芳烃所具有的功能性质对它们的结构特征和分子识别能力起着至关重要的作用。按需调整这些功能可为有机或水性介质中的阳离子，阴离子或两性离子量身定制受体。

  DOI：

  10.1021/acs.joc.5b02605
• 作为产物：
  描述：

  2,5-二羟基对苯二甲酸乙酯 在 三乙烯二胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester
  参考文献：
  名称：

  按需环环烷：以取代基为导向的自组装，折叠和结合

  摘要：

  通过以克规模自组装并且不进行任何色谱纯化，获得基于通过二硫键连接的双或四官能化的1，4-双硫代苯酚单元的对环环烷家族。这些所谓的dyn [4]芳烃所具有的功能性质对它们的结构特征和分子识别能力起着至关重要的作用。按需调整这些功能可为有机或水性介质中的阳离子，阴离子或两性离子量身定制受体。

  DOI：

  10.1021/acs.joc.5b02605

文献信息

• Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study
  作者：Kevin Hendrickx、Danny E. P. Vanpoucke、Karen Leus、Kurt Lejaeghere、Andy Van Yperen-De Deyne、Veronique Van Speybroeck、Pascal Van Der Voort、Karen Hemelsoet

  DOI：10.1021/acs.inorgchem.5b01593

  日期：2015.11.16

  A combined theoretical and experimental study is performed in order to elucidate the effects of linker functional groups on the photoabsorption properties of UiO-66-X materials. This study, in which both mono- and difunctionalized linkers (with X = OH, NH2, or SH) are investigated, aims to obtain a more complete picture of the choice of functionalization. Static time-dependent density functional theory calculations combined with molecular dynamics simulations are performed on the linkers, and the results are compared to experimental UV/vis spectra in order to understand the electronic effects governing the absorption spectra. The disubstituted linkers show larger shifts than the monosubstituted variants, making them promising candidates for further study as photocatalysts. Next, the interaction between the linker and the inorganic part of the framework is theoretically investigated using a cluster model. The proposed ligand-to-metal-charge transfer is theoretically observed and is influenced by the differences in fundtionalization. Finally, the computed electronic properties of the periodic UiO-66 materials reveal that the band gap can be altered by linker functionalization and ranges from 4.0 down to 2.2 eV. Study of the periodic density of states allows the band gap modulations of the framework to be explained in terms of a functionalization-induced band in the band gap of the original UiO-66 host.
• APPARATUS AND METHODS FOR DIAGNOSING RENAL DISORDERS
  申请人：Haick Hossam

  公开号：US20110244584A1

  公开（公告）日：2011-10-06

  The present invention provides a system comprising an array of chemically sensitive sensors based on coated single walled carbon nanotubes, for measuring volatile organic compounds indicative of renal failure. Methods of breath analysis for diagnosing chronic, acute and end-stage renal failure are disclosed.
• US8481324B2
  申请人：——

  公开号：US8481324B2

  公开（公告）日：2013-07-09
• [EN] APPARATUS AND METHODS FOR DIAGNOSING RENAL DISORDERS<br/>[FR] APPAREIL ET PROCÉDÉS POUR LE DIAGNOSTIC DE TROUBLES RÉNAUX
  申请人：TECHNION RES & DEV FOUNDATION

  公开号：WO2010064239A1

  公开（公告）日：2010-06-10

  The present invention provides a system comprising an array of chemically sensitive sensors based on coated single walled carbon nanotubes, for measuring volatile organic compounds indicative of renal failure. Methods of breath analysis for diagnosing chronic, acute and end-stage renal failure are disclosed.
• On-Demand Cyclophanes: Substituent-Directed Self-Assembling, Folding, and Binding
  作者：Pierre-Thomas Skowron、Melissa Dumartin、Emeric Jeamet、Florent Perret、Christophe Gourlaouen、Anne Baudouin、Bernard Fenet、Jean-Valère Naubron、Frédéric Fotiadu、Laurent Vial、Julien Leclaire

  DOI：10.1021/acs.joc.5b02605

  日期：2016.1.15

  so-called dyn[4]arenes plays a crucial role on their structural features as well as their molecular recognition abilities. Tuning these functions on demand yields tailored receptors for cations, anions, or zwitterions in organic or aqueous media.

  通过以克规模自组装并且不进行任何色谱纯化，获得基于通过二硫键连接的双或四官能化的1，4-双硫代苯酚单元的对环环烷家族。这些所谓的dyn [4]芳烃所具有的功能性质对它们的结构特征和分子识别能力起着至关重要的作用。按需调整这些功能可为有机或水性介质中的阳离子，阴离子或两性离子量身定制受体。