Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester

Base Information

• Chemical Name: Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester
• CAS No.: 82125-34-6
• Molecular Formula: C12H17NOS
• Molecular Weight: 223.339
• DSSTox Substance ID: DTXSID30457624
• Nikkaji Number: J462.063A
• Wikidata: Q82280536
• Mol file: 82125-34-6.mol

Synonyms:82125-34-6;Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester;DTXSID30457624;AKOS015962834;Diethylthiocarbamic acid S-(2-methylphenyl) ester

Chemical Property of Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 223.10308534
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C(=O)SC1=CC=CC=C1C

Technology Process of Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester

There total 9 articles about Carbamothioic acid, diethyl-, S-(2-methylphenyl) ester 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: 90.0%

O-o-tolyl N,N-diethylthiocarbamate (82125-29-9) → N,N-diethylthiocarbamic acid S-o-tolyl ester (82125-34-6)

Guidance literature:

In diphenylether; at 280 - 285 ℃;

DOI:10.1055/s-1992-34150

Reference yield: 78.0%

carbon monoxide (201230-82-2) + bis(2-methylphenyl)disulfide (4032-80-8) + diethylamine (109-89-7) → N,N-diethylthiocarbamic acid S-o-tolyl ester (82125-34-6)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 70 ℃; for 5h; under 38000 Torr;

DOI:10.1021/jo048350h

Reference yield:

N,N-diethylcarbamyl chloride (88-10-8) + 2-thiocresol (137-06-4) → N,N-diethylthiocarbamic acid S-o-tolyl ester (82125-34-6)

Guidance literature:

2-thiocresol; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 1h;

N,N-diethylcarbamyl chloride; In tetrahydrofuran; at 0 ℃;

upstream raw materials:

O-o-tolyl N,N-diethylthiocarbamate

N,N-diethylcarbamyl chloride

2-thiocresol

carbon monoxide

Downstream raw materials:

Toluene-2-sulfonyl chloride

(E)-3-(4-N,N-dimethylaminobenzylidenyl)-3H-benzo[b]thiophen-2-one

(Z)-3-(4-N,N-dimethylaminobenzylidenyl)-3H-benzo[b]thiophen-2-one

Refernces

• 1、 Kamila, Sukanta,Biehl, Edward R.. "New synthesis of 3H-benzo[b]thiophen-2-ones". . p. 1813 - 1819. Retrieved 2007/10/03.
• 2、 Wagenaar, Anno,Engberts, Jan B. F. N.. "Conversion of sterically hindered phenols into the corresponding N,N-dimethylarenesulfonamides via the Newman-Kwart rearrangement". . p. 91 - 94. Retrieved 2007/10/02.