4-Benzyl-1,2,4-dithiazolidine-3,5-dione

Base Information

• Chemical Name: 4-Benzyl-1,2,4-dithiazolidine-3,5-dione
• CAS No.: 21597-13-7
• Molecular Formula: C9H7NO2S2
• Molecular Weight: 225.292
• DSSTox Substance ID: DTXSID00424883
• Nikkaji Number: J1.425.321A
• Wikidata: Q82237647
• ChEMBL ID: CHEMBL223398
• Mol file: 21597-13-7.mol

Synonyms:4-benzyl-1,2,4-dithiazolidine-3,5-dione;21597-13-7;Dithiazolidindione Derivative 30;BDBM7831;CHEMBL223398;DTXSID00424883;4-Benzyl-4H-1,2,4-dithiazole-3,5-dione

Chemical Property of 4-Benzyl-1,2,4-dithiazolidine-3,5-dione

Chemical Property:

• PSA: 95.55000
• LogP: 1.37980
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.99182081
• Heavy Atom Count: 14
• Complexity: 235

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)SSC2=O

Technology Process of 4-Benzyl-1,2,4-dithiazolidine-3,5-dione

There total 10 articles about 4-Benzyl-1,2,4-dithiazolidine-3,5-dione 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: 96.0%

benzyl bromide (100-39-0) + 1,2,4-Dithiazolidine-3,5-dione (35371-97-2) → N-Benzyl-1,2,4-dithiazolidine-3,5-dione (21597-13-7)

Guidance literature:

With sodium hydrogencarbonate; In acetonitrile; at 20 ℃;

Reference yield: 80.0%

1,2,4-Dithiazolidine-3,5-dione (35371-97-2) + benzyl alcohol (100-51-6,185532-71-2) → N-Benzyl-1,2,4-dithiazolidine-3,5-dione (21597-13-7)

Guidance literature:

With 1,2,5-thiadiazolidine-based triphenylphosphine betaine; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1016/j.tet.2004.12.042

Reference yield: 75.0%

Benzyl-thiocarbamic acid O-(2-dimethylamino-ethyl) ester (92736-46-4) + chloro(chlorosulfanyl)methanone (2757-23-5) → N-Benzyl-1,2,4-dithiazolidine-3,5-dione (21597-13-7)

Guidance literature:

With triethylamine; In 1,4-dioxane; at 25 ℃; for 0.166667h;

upstream raw materials:

Benzyl-thiocarbamic acid O-(2-dimethylamino-ethyl) ester

chloro(chlorosulfanyl)methanone

benzyl bromide

1,2,4-Dithiazolidine-3,5-dione

Downstream raw materials:

benzylcarbamic acid (4-methoxybenzyl) ester

benzyl-carbamic acid benzyl ester

ethyl N-benzylcarbamate

benzylcarbamic acid (4-nitrobenzyl) ester