m-tolylthiolatocopper(I) | 79161-38-9

• 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: m-tolylthiolatocopper(I)
• 英文别名: Cu(m-CH3C4H6S)；copper(1+);3-methylbenzenethiolate
• CAS: 79161-38-9
• 化学式: C₇H₇S*Cu
• 分子量: 186.745
• InChiKey: NFGOEEBROVNNJU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  m-tolylthiolatocopper(I) 在 吡啶 、 喹啉 、 铁粉 、 氯化铵 、 对甲苯磺酸 作用下， 以 1,4-二氧六环 、 乙醇 、 水 为溶剂， 反应 7.0h， 生成 N-[4-chloro-3-(m-tolylsulfanyl)phenyl]-4-methoxy-pyrimidin-2-amine
  参考文献：
  名称：

  Efficient Discovery of Potent Anti-HIV Agents Targeting the Tyr181Cys Variant of HIV Reverse Transcriptase

  摘要：

  Non-nucleoside reverse transcriptase inhibitors (NNRTIs) that interfere with the replication of human immunodeficiency virus (HIV) are being pursued with guidance from molecular modeling including free-energy perturbation (FEP) calculations for protein inhibitor binding affinities. The previously reported pyrimidinylphenylamine 1 and its chloro analogue 2 are potent anti-HIV agents; they inhibit replication of wild-type HIV-1 in infected human T-cells with EC50 values of 2 and 10 nM, respectively. However, they show no activity against viral strains containing the Tyr181Cys (Y181C) mutation in HIV-RT. Modeling indicates that the problem is likely associated with extensive interaction between the dimethylallyloxy substituent and Tyr181. As an alternative, a phenoxy group is computed to be oriented in a manner diminishing the contact with Tyr181. However, this replacement leads to a roughly 1000-fold loss of activity for 3 (2.5 mu M). The present report details the efficient, computationally driven evolution of 3 to novel NNRTIs with sub-10 nM potency toward both wild-type HIV-1 and Y181C-containing variants. The critical contributors were FEP substituent scans for the phenoxy and pyrimidine rings and recognition of potential benefits of addition of a cyanovinyl group to the phenoxy ring.

  DOI：

  10.1021/ja2058583
• 作为产物：
  描述：

  3-甲基苯硫酚 、 copper dichloride 以 乙醇 为溶剂， 生成 m-tolylthiolatocopper(I)
  参考文献：
  名称：

  Prakash, Hari, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1981, vol. 20, # 7, p. 709 - 712

  摘要：

  DOI：

文献信息

• Perfluoroalkylsulfonamidoaryl compounds
  申请人：Minnesota Mining and Manufacturing Company

  公开号：US04005141A1

  公开（公告）日：1977-01-25

  Phenyl-substituted perfluoroalkanesulfonanilides in which the phenyl rings are linked by sulfur, sulfinyl or sulfonyl and salts thereof in which the rings and the perfluoroalkylsulfonamido nitrogen are optionally substituted. The compounds are active herbicides and some are anti-inflammatory agents and analgesic agents.

  苯基取代的全氟烷磺酰苯胺，其中苯环通过硫、砜基或砜基连接，以及其盐，其中环和全氟烷磺酰胺氮可以选择性地被取代。这些化合物是活性除草剂，其中一些也是抗炎药和镇痛药。
• The direct electrochemical synthesis of adducts of bis(diphenylphosphino)methane(dppm) with copper(I) thiolates and the X-ray crystal structure of Cu4(μ-SC5H11)4(dppm)2
  作者：Masood A. Khan、Rajesh Kumar、Dennis G. Tuck

  DOI：10.1016/s0277-5387(00)81181-x

  日期：1988.1

  Abstract Adducts of bis(diphenylphosphino)methane (dppm) with copper(I) thiolates can be prepared by oxidizing anodic copper into an acetonitrile solution of dppm and RSH (R = n-C4H9, C5H11, C6H5, o,m,p-CH3C6H4, 2-naphthyl). The products are (CuSR)2·dppm for R = n-C4H9, C5H11 or C6H5, and CuSR·1.5dppm for R = o-CH3C6H4 or 2-naphthyl. No adducts were obtained for R = m- or p-CH3C6H4. Reaction between

  摘要可通过将阳极铜氧化成dppm和RSH（R = n-C4H9，C5H11，C6H5，o，m，p- C6H4）的乙腈溶液来制备双（二苯基膦基）甲烷（dppm）与硫醇铜（I）的加合物。 ，2-萘基）。R = n- ， 或 的乘积为（CuSR）2·dppm，R = o- C6H4或2-萘基的乘积为CuSR·1.5dppm。对于R ＝ m-或对-CH 3 C 6 H 4，未获得加合物。（CuS ）2·dppm（ = C2H5C（CH3）2-）和CS2之间的反应给出插入产物CuS2CS ·dppm。对（CuS ）2·dppm的X射线晶体学研究表明，存在一个新颖的Cu4S4环，其中硫原子在Cu4平面以下；此Cu4S4环被船形的两个六元Cu2SCP2环封盖。
• DE2118190
  申请人：——

  公开号：——

  公开（公告）日：——
• Bromination of α-Aroylketene<i>S,S</i>-Acetals: Synthesis of Novel α-Aroyl-α-bromoketene<i>S,S</i>-Acetals and Their Further Synthetic Transformations
  作者：Gurdeep Singh、Hiriyakkanavar Ila、Hiriyakkanavar Junjappa

  DOI：10.1055/s-1985-31141

  日期：——
• Chadha, Raj K.; Kumar, Rajesh; Tuck, Dennis G., Canadian Journal of Chemistry, 1987, vol. 65, p. 1336 - 1342
  作者：Chadha, Raj K.、Kumar, Rajesh、Tuck, Dennis G.

  DOI：——

  日期：——