O-Ethyl pyrrolidine-1-carbothioate

Base Information

• Chemical Name: O-Ethyl pyrrolidine-1-carbothioate
• CAS No.: 56525-82-7
• Molecular Formula: C7H13NOS
• Molecular Weight: 159.252
• DSSTox Substance ID: DTXSID10559372
• Wikidata: Q82442068
• Mol file: 56525-82-7.mol

Synonyms:O-Ethyl pyrrolidine-1-carbothioate;56525-82-7;SCHEMBL11817092;DTXSID10559372

Chemical Property of O-Ethyl pyrrolidine-1-carbothioate

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.07178521
• Heavy Atom Count: 10
• Complexity: 121

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=S)N1CCCC1

Technology Process of O-Ethyl pyrrolidine-1-carbothioate

There total 8 articles about O-Ethyl pyrrolidine-1-carbothioate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

pyrrolidine (123-75-1) + O-ethyl S-(4-methoxyphenyl) dithiocarbonate (99186-33-1) → 1-pyrrolidinecarbothioic acid O-ethyl ester (56525-82-7) + 4-Methoxybenzenethiol (696-63-9)

Guidance literature:

In water; at 25 ℃; Rate constant; Mechanism; pH 10.66, ionic strength 0.2 M (KCl);

DOI:10.1021/jo00072a022

Reference yield:

pyrrolidine (123-75-1) + S-(ethoxycarbonyl) O-ethyl dithiocarbonate (3278-35-1) → ethyl pyrrolidine-1-carboxylate (5470-26-8) + 1-pyrrolidinecarbothioic acid O-ethyl ester (56525-82-7) + ethylxanthogenate (28563-38-4) + O-ethyl thiocarbonate ion (44414-28-0)

Guidance literature:

In ethanol; at 20 ℃; Kinetics; Mechanism; Thermodynamic data; further temperatures; ΔH(excit.), ΔS(excit.);

Reference yield:

pyrrolidine (123-75-1) + ethyl S-(4-methylphenyl) thiolcarbonate (19717-02-3) → 1-pyrrolidinecarbothioic acid O-ethyl ester (56525-82-7) + para-thiocresol (106-45-6)

Guidance literature:

In water; at 25 ℃; Rate constant; Mechanism; pH 10.66, ionic strength 0.2 M (KCl);

DOI:10.1021/jo00072a022

upstream raw materials:

pyrrolidine

S-(ethoxycarbonyl) O-ethyl dithiocarbonate

S-phenyl O-ethylxanthate

ethyl S-(4-methylphenyl) thiolcarbonate

Refernces

• 1、 Castro, Enrique A.,Cubillos, Maria,Ibanez, Fernando,Moraga, Inge,Santos, Jose G.. "Structure-Reactivity Relationships in the Aminolysis of O-Ethyl S-Aryl Dithiocarbonates in Aqueous Solution". . p. 5400 - 5404. Retrieved 2007/10/02.