二乙基二硫代氨基甲酸乙酯 | 4740-11-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 二硫代氨基甲酸及其衍生物
• 中文名称: 二乙基二硫代氨基甲酸乙酯
• 英文名称: ethyl diethyldithiocarbamate
• 英文别名: S-ethyl diethyldithiocarbamate；diethyl-dithiocarbamic acid ethyl ester；Diaethyl-dithiocarbamidsaeure-aethylester；Dithiokohlensaeure-ethylester-N,N-diethylamid；N,N-Diaethyldithiocarbaminsaeureaethylester；N,N-Diethyl-dithiocarbaminsaeure-ethylester；Carbamodithioic acid, diethyl-, ethyl ester；ethyl N,N-diethylcarbamodithioate
• CAS: 4740-11-8
• 化学式: C₇H₁₅NS₂
• mdl: MFCD00871346
• 分子量: 177.335
• InChiKey: RKDROQWWHWDICV-UHFFFAOYSA-N

物化性质

• 沸点：
  228.6±23.0 °C(Predicted)
• 密度：
  1.041±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  60.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  二乙基二硫代氨基甲酸乙酯 、 三氟甲烷磺酸甲酯 以 乙醚 为溶剂， 以100%的产率得到
  参考文献：
  名称：

  Design and synthesis of new family of ionic liquids based on 2-iminium-1,3-dithiolanes: A combined theoretical and experimental effort

  摘要：

  An efficient method for synthesis of 2-iminium-1,3-dithiolane as a new family of ionic liquids with reaction of dithiocarbamates with methyl triflouromethanesulfonate was described. Theoretical study on the synthesized ionic liquids was also performed by quantum chemistry calculation. Geometry optimization on the ion pairs was carried out with the B3LYP/6-311++G(d,p) level of theory. The interaction energies were calculated, and corrected by the basis set superposition error (BSSE) calculated by the counterpoise method. The results of natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses indicate that the interactions occur via hydrogen bonding between oxygen atom lone pairs (lp(O)) of triflouromethanesulfonate anion and antibonding orbitals of sigma*C-H of 2-iminium-1,3-dithiolane cations. Also, the results of QTAIM analysis show that the hydrogen bonds are closed shell (electrostatic) in the nature. Finally, the H-1 and C-13 calculated chemical shifts at the B3LYP/6-311++G** level were in agreement with experimental chemical shifts for synthesized ionic liquids. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.10.017
• 作为产物：
  描述：

  S-丙基N,N-二乙基二硫代氨基甲酸酯 生成 二乙基二硫代氨基甲酸乙酯
  参考文献：
  名称：

  AKCHURINA, T. X.;GUSEJNZADE, S. M., XIMIYA I TEXNOL. TOPLIV I MASEL,(1988) N 10, S. 24-27

  摘要：

  DOI：

文献信息

• Straightforward and Highly Efficient Catalyst-Free One-Pot Synthesis of Dithiocarbamates under Solvent-Free Conditions
  作者：Najmedin Azizi、Fezzeh Aryanasab、Mohammad R. Saidi

  DOI：10.1021/ol0620141

  日期：2006.11.9

  [Structure: see text] A highly efficient and simple synthesis of dithiocarbamates is possible based on the one-pot reaction of amines, CS2, and alkyl halides without using a catalyst under solvent-free conditions. The mild reaction conditions, high yields, and broad scope of the reaction illustrate the good synthetic utility of this method. The reaction is a highly atom-economic process for production

  [结构：见正文]基于胺，CS2和烷基卤化物的一锅反应，在无溶剂条件下无需使用催化剂，即可高效且简单地合成二硫代氨基甲酸酯。温和的反应条件，高收率和广泛的反应范围说明了该方法的良好合成实用性。该反应是生产S-烷基硫代氨基甲酸酯的高度原子经济的方法，可成功地大量用于制药或农业化学工业。
• Mixed chloro-, NN-dialkyldithiocarbamato-, and S-alkyl NN-dialkyldithiocarbamate complexes of platinum(II). Crystal structure of [PtCl(S2CNEt2)(MeS2CNEt)]
  作者：Dore A. Clemente、Giuseppina Faraglia、Livia Sindellari、Lucio Trincia

  DOI：10.1039/dt9870001823

  日期：——

  The platinum(II) complexes [PtCl(S2CNMe2)(EtS2CNEt2)](1), [PtCl(S2CNEt2)(MeS2CNMe2)](2) and [PtCl(S2CNEt2)(MeS2CNEt2)](3) have been prepared and characterized by i.r. and 1H n.m.r. spectroscopy. The crystal and molecular structure of compound (3) has been solved by X-ray diffraction methods and refined by least squares to a final R value of 0.037. The platinum atom is bonded, in the usual square-planar

  铂（II）络合物[PtCl（S 2 CNMe 2）（EtS 2 CNEt 2）]（1），[PtCl（S 2 CNEt 2）（MeS 2 CNMe 2）]（2）和[PtCl（S 2 CNEt已制备2）（MeS 2 CNEt 2）]（3）并通过ir和1 H nmr光谱进行了表征。化合物（3）的晶体和分子结构已通过X射线衍射法解析，并通过最小二乘法精炼为最终R值为0.037。铂原子键合，在通常的方形平面的布置，以二齿的硫原子-小号2 CNET 2组，以二硫代酯分子的硫代羰基硫，和对氯原子。在溶液中，络合物释放弱键合的二硫酯分子。
• Reaction of iron pentacarbonyl with N,N-diethyl-S-ethylcarbamate; crystal structure of [{Fe(CO)6}3(μ4-S)2(μ-CNEt2)2]3(feFe), a compound containing three butterfly units
  作者：Helgard G. Raubenheimer、Gert.J. Gruker、Antonie van A. Lombard

  DOI：10.1016/0022-328x(87)80432-1

  日期：1987.4

  ate SC-(NEt2)SEt} gave [Fe2(CO)6}Fe3(CO)9(μ4-S)(μ-CNEt2(μ-SEt)}](FeFe)3-(FeFe) (I) and [Fe2(CO)6}3(μ4-S)2(μ-CNEt23(FeFe) (II). The structure of complex II has been determined by single crystal X-ray crystallography. It crystallizes from methylene chloride as C26H20O18N2S2Fe6·1/2CH2Cl2 in the monoclinic space group C2/c with a 46.754(2), b 9.268(1), c 19.628(2) Å, β 100.7(1)°, Z = 8, V 8358

  铁pentacarboynl随着反应Ñ，Ñ二乙基小号-ethylcarbamate SC-（NET 2）集合}，得到[的Fe 2（CO）6 } 的Fe 3（CO）9（μ 4 -S）（μ -CNEt 2（μ-SET）}] （FeFe）3-（FeFe）（I）和[的Fe 2（CO）6 } 3（μ 4 -S）2（μ-CNET 2 3（ FeFe）（II）。配合物II的结构已通过单晶X射线晶体学确定，它从二氯甲烷中以C 26 H 20 O的形式结晶。18 Ñ 2小号2的Fe 6 ·1 / 2CH 2氯2在单斜晶系空间群C ^ 2 / ç与一个46.754（2），b 9.268（1），Ç 19.628（2）α，β100.7（1）°，ž = 8，V 8358.6埃3，d ç 1.77克厘米-3，d米1.77克厘米-3。该结构通过直接方法求解并精制为R = 0.0819（R w= 0.04
• NOVEL COMPOUND 2-AMINO-3-[2-(a)-MANNOPYRANOSYL)INDOL-3-YL]PROPIONIC ACID, PROCESS FOR PREPARING THE SAME, AND METHOD FOR INSPECTING FUNCTION OF LIVING BODY WITH THE NOVEL COMPOUND
  申请人：KYOWA MEDEX CO., LTD.

  公开号：EP1016866A1

  公开（公告）日：2000-07-05

  A novel in vivo compound 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid; a method for inspecting the function of the living body, characterized by quantitatively determining 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid in a harvested living body sample and judging the function of the living body from the determined value; an antibody which specifically reacts with 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid; a hybridoma which produces the antibody; a method for immunologically assaying 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid, characterized by immunologically assaying 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid in a sample with the antibody; and a process for preparing 2-amino-3-[2-(α-mannopyranosyl)indol-3-yl]propionic acid derivatives.

  一种新型活体化合物 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸；一种检查活体功能的方法，其特征在于定量测定采集的活体样本中的 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸，并根据测定值判断活体的功能；与 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸特异性反应的抗体；一种产生该抗体的杂交瘤；一种对 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸进行免疫测定的方法，其特征在于用该抗体对样品中的 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸进行免疫测定；以及一种制备 2-氨基-3-[2-(α-吡喃甘露糖基)吲哚-3-基]丙酸衍生物的工艺。
• MODIFIED CONJUGATED DIENE POLYMER, POLYMER COMPOSITION, AND RUBBER COMPOSITION
  申请人：Asahi Kasei Kabushiki Kaisha

  公开号：EP3617237A1

  公开（公告）日：2020-03-04

  A modified conjugated diene-based polymer according to the present invention has a weight average molecular weight of 20 × 104 or more and 300 × 104 or less, has a molecular weight distribution Mw/Mn of 1.6 or more and 4.0 or less, has a modification ratio of 30% by mass or more and 80% by mass or less with respect to a total amount of the conjugated diene-based polymer, and includes 5% by mass or more and 50% by mass or less of a component having a molecular weight of 1,000,000 or more and 5,000,000 or less in GPC (gel permeation chromatography), wherein a modification ratio of the component having a molecular weight of 1,000,000 or more and 5,000,000 or less is 90% by mass or more and 100% by mass or less.

  根据本发明，一种改性共轭二烯基聚合物的重量平均分子量为 20×104 或以上，300×104 或以下；分子量分布 Mw/Mn 为 1.6 或以上，4.0 或以下，相对于共轭二烯基聚合物的总量，其改性率为 30% （以质量计）或以上和 80% （以质量计）或以下，并且在 GPC（凝胶渗透色谱法）中包含 5% （以质量计）或以上和 50% （以质量计）或以下的分子量为 1,000,000 或以上和 5,000,000 或以下的组分，其中分子量为 1,000,000 或以上和 5,000,000 或以下的组分的改性率为 90% （以质量计）或以上和 100% （以质量计）或以下。

表征谱图