sodium thiophene-2-thiocarboxylate | 7028-03-7

• 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 thiophene-2-thiocarboxylate
• 英文别名: Na(SCOth)；thCOSNa；Sodium thiophene-2-carbothioate；sodium;thiophene-2-carbothioate
• CAS: 7028-03-7
• 化学式: C₅H₃OS₂*Na
• 分子量: 166.2
• InChiKey: TYQZWTXPHQWULJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.56
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  sodium thiophene-2-thiocarboxylate 、 氯化三苯基铅 以 甲醇 为溶剂， 以90%的产率得到(Ph)3Pb(thiophene-2-thiocarboxylate)
  参考文献：
  名称：

  有机锡 (IV) 和有机铅 (IV) 噻吩-2-硫代羧酸盐的合成和结构研究

  摘要：

  一些有机锡 (IV)（[R 2 SnCl 2 ]、[R 3 SnCl]；R = Me、Ph、nPr 或 nBu）和有机铅 (IV)（[Ph 2 PbCl 2 ]、[Ph 3 PbCl]）已合成含有噻吩-2-硫代羧酸酯配体的化合物，并通过 1 H、 13 C、 119 Sn NMR 表征；红外光谱；和紫外/可见光谱。通过单晶X射线衍射研究了一些化合物的分子结构。结构和电子跃迁已在 DFT 计算的基础上进行了解释。

  DOI：

  10.1002/ejic.201000692

文献信息

• Studies of synthesis, structural features of Cu(<scp>i</scp>) thiophene-2-thiocarboxylates and unprecedented desulfurization of Cu(<scp>ii</scp>) thiocarboxylate complexes
  作者：Suryabhan Singh、Jyotsna Chaturvedi、Subrato Bhattacharya

  DOI：10.1039/c1dt10629e

  日期：——

  Thiophene-2-thiocarboxylate complexes of Cu(I), [(Ph3P)2Cu(SCOth)] (1) and H[(Ph3P)2Cu(SCOth)2] (2) (where th = thiophene) were synthesized and characterized structurally by X-ray crystallography. Electronic absorption and emission spectral properties of the two compounds have been studied. Cu(II) complexes, [(TMEDA)Cu(SCOth)2] (3b) and [(Phen)Cu(SCOth)2] (4a) (where TMEDA = tetramethylethylenediamine; Phen = 1,10-phenanthroline) were prepared and characterized by spectroscopic measurements. 3b and 4a underwent desulfurization under ambient conditions readily yielding the corresponding carboxylate complexes [(TMEDA)Cu(O2Cth)2] (3a) and [(Phen)Cu(O2Cth)2·H2O] (4b). 3a and 4b have been characterized crystallographically.

  合成并通过X射线晶体学对Cu(I)的噻吩-2-硫羧酸酯配合物[(Ph3P)2Cu(SCOth)] (1)和H[(Ph3P)2Cu(SCOth)2] (2)进行了结构表征（其中th = 噻吩）。研究了这两种化合物的电子吸收和发射光谱特性。还制备了Cu(II)配合物[(TMEDA)Cu(SCOth)2] (3b)和[(Phen)Cu(SCOth)2] (4a)（其中TMEDA = 四甲基乙二胺；Phen = 1,10-菲啰啉），并通过光谱测量进行了表征。在常温条件下，3b和4a易于脱硫，生成相应的羧酸盐配合物[(TMEDA)Cu(O2Cth)2] (3a)和[(Phen)Cu(O2Cth)2·H2O] (4b)。3a和4b已通过晶体学进行了表征。
• Solvent dependent crystallization of a few Hg(II) thiocarboxylates
  作者：Suryabhan Singh、Jyotsna Chaturvedi、Subrato Bhattacharya

  DOI：10.1016/j.ica.2012.01.039

  日期：2012.4

  During the process of crystallization of newly synthesized heterobimetallic complexes [(Ph3P)(2)Cu (mu-SCOR)(2)Hg(SCOR)] [R = Ph (1), th (thiophene) (2)] Hg(II) thiocarboxylate complexes were isolated. In chloroform/diethyl ether a phosphine migration led to the formation of Hg(Ph3P)(SCOPh)(2) (3) and Hg(Ph3P)(SCOth)(2) (4) while in chloroform/n-hexane the binary Hg(II) complexes, Hg(SCOPh)(2) (5) and Hg(SCOth)(2) (6) were isolated. In another reaction a heterobimetallic complex, Hg(SCOPh)(2)TiCl4 (7) was obtained as the end product. Molecular structures of 3, 4 and 6 were studied by single crystal X-ray diffraction. The crystals of 4 provided an interesting example of polytopal isomerism. Structures and electronic transitions have been explained on the basis of DFT calculations. (C) 2012 Elsevier B.V. All rights reserved.
• Silver(I) catalyzed oxidation of thiocarboxylic acids into the corresponding disulfides and synthesis of some new Ag(I) complexes of thiophene-2-thiocarboxylate
  作者：Suryabhan Singh、Jyotsna Chaturvedi、Subrato Bhattacharya、Heinrich Nöth

  DOI：10.1016/j.poly.2010.09.033

  日期：2011.1

  Aromatic thiocarboxylic acids in presence of a base on treatment with silver nitrate under ambient conditions were oxidized to the corresponding disulfides. The reactions were found to be catalyzed by Ag+ ions. The catalytic oxidation is paralleled by the Ag(SCOAr) complex formation reaction which could be considerably subsided by adjustment of the reaction conditions. Attempts to use (Ag(PPh3)(2)](+) or [Ag(PPh3)](+)r ion as the catalyst were unsuccessful as these resulted in the formation of the corresponding thiocarboxylate complexes. The products, ArCOSSCOAr (1, 2), [Ag(SCOAr)(PPh3)(2)] (3, 4) and [Ag(SCOAr)(PFh(3))](4) (5) (Ar = C6H5, C4H3S) were characterized by single crystal X-ray analysis. Compounds 3 and 4 are monomeric while 5 is a cyclic tetramer in the crystalline phase. (C) 2010 Elsevier Ltd. All rights reserved.
• Syntheses and structural studies of heterobimetallic thiocarboxylate complexes containing zinc and silver
  作者：Suryabhan Singh、Jyotsna Chaturvedi、Subrato Bhattacharya

  DOI：10.1016/j.ica.2013.07.016

  日期：2013.10

  Novel heterobimetallic complexes, [(PPh3)(2)Ag(mu-SCOth)(2)Zn(SCOth)(H2O)] (1) and [(PPh3)(2)Ag (mu-SCOPh)(2)Zn(SCOPh)(H2O)][(PPh3)(2)Ag(mu-SCOPh)Zn(SCOPh)(2)]} (2) have been prepared and characterized by FTIR, H-1, C-13 and P-31 NMR spectroscopy. Molecular structures of the complexes have been determined by single crystal X-ray diffraction technique. In these complexes the two metal atoms (Ag and Zn) are held together by bridging (mu-S or mu-O,S) thiocaboxylate groups. The terminal thiocarboxylate ligand binds monodentately (through S) in 1. Structure of 2 is unique as two different molecules, [(PPh3)(2)Ag (mu-SCOPh)Zn(SCOPh)(2)] and [(PPh3)(2)Ag(mu-SCOPh)(2)Zn(SCOPh)H2O] co-crystallize in the same lattice. The terminal thiocarboxylate ligand is monodentate (S) in the latter while bidentate (O,S) in the former molecule. Electronic spectral behaviors of the complexes have been explained by TDDFT calculations. Luminescence properties of both have been studied in solid state. (c) 2013 Elsevier B.V. All rights reserved.
• The Chemistry of Cadmium–Thiocarboxylate Derivatives: Synthesis, Structural Features, and Application As Single Source Precursors for Ternary Sulfides
  作者：Jyotsna Chaturvedi、Suryabhan Singh、Subrato Bhattacharya、Heinrich Nöth

  DOI：10.1021/ic200927w

  日期：2011.10.17

  Novel heterobimetallic complexes [(PPh3)(2)Cu(mu-SCOPh)(2)Cd(SCOPh)] (2a), [(PPh3)(2)Cu(mu-SCOth)(2)Cd(SCOth)] (2b), [(PPh3)(2)Ag(mu-SCOth)(2)Cd(SCOth)] (3a), [(PPh3)(2)Ag(mu-SCOth)(2)Cd(H2O)(SCOth)] (3b), [(PPh3)(2)Ag(mu-SCOPh)(2)Cd(SCOPh)] (3c), and a bimetallic complex [PPh3Cd(mu-SCOth)SCOth](2) center dot CH2Cl2 (5) (th = thiophene) were prepared and characterized by single crystal X-ray diffraction analysis. A coordination polymer [Cd(SCOPh)(2)](n) (4) has also been characterized structurally that exhibited metal-like electrical conductivity. The heterobimetallic complexes on pyrolyzing under controlled conditions yielded ternary sulfides of composition CuCd7S8, CuCd10S11, Ag2Cd8S9, and Ag2Cd5S6, which have been characterized by SEM-EDX and X-ray diffractometry. Photophysical properties and electrical conductivities of the sulfides have also been studied.