sodium 2-furylmethanethiolate | 42988-62-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: sodium 2-furylmethanethiolate
• 英文别名: furan-2-yl-methanethiol; sodium salt；furfuryl mercaptan; sodium salt；Sodium 2-furyl-methanethiolate；sodium;furan-2-ylmethanethiolate
• CAS: 42988-62-5
• 化学式: C₅H₅OS*Na
• 分子量: 136.15
• InChiKey: ADWVPCFKTWAALQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.67
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  14.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Trifluoroacetohydroximoyl Chloride 、 sodium 2-furylmethanethiolate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 以50%的产率得到S-Furfuryl (Z)-2,2,2-Trifluoro-N-hydroxythioacetimidate
  参考文献：
  名称：

  Trifluoroacetonitrile oxide

  摘要：

  DOI：

  10.1021/jo00179a031
• 作为产物：
  描述：

  硫代乙酸糠酯 在 sodium thiomethoxide 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以92%的产率得到sodium 2-furylmethanethiolate
  参考文献：
  名称：

  Mild, selective deprotection of thioacetates using sodium thiomethoxide

  摘要：

  A mild method for the deprotection of thioacetates is described. The reaction can be conveniently carried out at room temperature, and is compatible with a wide range of functionality. The procedure was shown to chemoselectively remove a thioacetate in the presence of an acetate, (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00421-3

文献信息

• The introduction of P4 substituted 1-methylcyclohexyl groups into Boceprevir®: A change in direction in the search for a second generation HCV NS3 protease inhibitor
  作者：Frank Bennett、Yuhua Huang、Siska Hendrata、Raymond Lovey、Stephane L. Bogen、Weidong Pan、Zhuyan Guo、Andrew Prongay、Kevin X. Chen、Ashok Arasappan、Srikanth Venkatraman、Francisco Velazquez、Latha Nair、Mousumi Sannigrahi、Xiao Tong、John Pichardo、Kuo-Chi Cheng、Viyyoor M. Girijavallabhan、Anil K. Saksena、F. George Njoroge

  DOI：10.1016/j.bmcl.2010.02.063

  日期：2010.4

  In the search for a second generation HCV protease inhibitor, molecular modeling studies of the X-ray crystal structure of Boceprevir (R) 1 bound to the NS3 protein suggest that expansion into the S4 pocket could provide additional hydrophobic Van der Waals interactions. Effective replacement of the P4 tertbutyl with a cyclohexylmethyl ligand led to inhibitor 2 with improved enzyme and replicon activities. Subsequent modeling and SAR studies led to the pyridine 38 and sulfone analogues 52 and 53 with vastly improved PK parameters in monkeys, forming a new foundation for further exploration. (C) 2010 Elsevier Ltd. All rights reserved.
• Eloy,F.; Van Overstraeten,A., Chimica Therapeutica, 1969, vol. 4, p. 9 - 13
  作者：Eloy,F.、Van Overstraeten,A.

  DOI：——

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• Reactions of 2,3-Dichloro- and 2,3,5-Trichloro-4,4-ethylenedioxy-2-cyclopentenones with Some O-, S-, and N-Nucleophiles
  作者：R. R. Akhmetvaleev、G. A. Shavaleeva、N. A. Ivanova、M. S. Miftakhov

  DOI：10.1023/b:rujo.0000010568.07788.3d

  日期：2003.10

  2,3-Dichloro- and 2,3,5 -trichloro-4,4-ethylenedioxy-2-cyclopentenones react with allyl and benzyl alcoholates and thiolates and benzylamine to give products resulting from Ad(N)E substitution of the 3-chlorine atom, [1,3]-sigmatropic rearrangement, and cleavage of the C-1-C-2 bond.
• MARKUSHINA I. A.; GUBINA T. I.; MARINICHEVA G. E., TR. KRASNODAR. POLITEXN. IN-T, 1979, HO 97, 45-51
  作者：MARKUSHINA I. A.、 GUBINA T. I.、 MARINICHEVA G. E.

  DOI：——

  日期：——
• WANG, QINZHU;YANG, ZENGJIA, TSINXUA DASYUEH SYUEHBAO, 29,(1989) N, S. 78-84
  作者：WANG, QINZHU、YANG, ZENGJIA

  DOI：——

  日期：——