Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate

Base Information

• Chemical Name: Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate
• CAS No.: 6503-22-6
• Molecular Formula: C9H11NO2S3
• Molecular Weight: 261.39
• DSSTox Substance ID: DTXSID50516404
• Nikkaji Number: J291.576F
• Wikidata: Q82377807
• Mol file: 6503-22-6.mol

Synonyms:6503-22-6;Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate;SCHEMBL7297115;DTXSID50516404

Chemical Property of Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 260.99519211
• Heavy Atom Count: 15
• Complexity: 313

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=S)SC

Technology Process of Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate

There total 5 articles about Methyl (4-methylbenzene-1-sulfonyl)carbamodithioate 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:

toluene-4-sulfonamide (70-55-3) → (4-methylphenyl)sulfonylcarbamodithioic acid methyl ester (6503-22-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / dimethylformamide

2: dimethylformamide / 2 h / 20 °C

With sodium hydroxide; In N,N-dimethyl-formamide; 1: Addition / 2: Methylation;

DOI:10.1016/S0223-5234(99)80082-8

Reference yield:

C8H7NO2S3(2-)*2Na(1+) + methyl iodide (74-88-4) → (4-methylphenyl)sulfonylcarbamodithioic acid methyl ester (6503-22-6)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 2h;

DOI:10.1016/S0223-5234(99)80082-8

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + toluene-4-sulfonamide (70-55-3) → (4-methylphenyl)sulfonylcarbamodithioic acid methyl ester (6503-22-6)

Guidance literature:

Multistep reaction; (i) aq. NaOH, (ii) MeHal;

upstream raw materials:

methyl iodide

carbon disulfide

toluene-4-sulfonamide

Downstream raw materials:

N-(ethoxycarbonylmethylthio)(methylthio)methylene-p-toluenesulfonamide

N-(α-cyanomethyl)(α-methylthio)methylene-p-toluenesulfonamide

diethyl 2-p-toluenesulfonylaminopyrrolo<2,1-a>isoquinoline-1,3-dicarboxylate

ethyl-1-cyano-2-(p-toluenesulfonylamino)pyrrolo<2,1-a>isoquinoline-3-carboxylate