Methyl 1,3-benzothiazole-2-carbodithioate

Base Information

• Chemical Name: Methyl 1,3-benzothiazole-2-carbodithioate
• CAS No.: 92081-75-9
• Molecular Formula: C₉H₇NS₃
• Molecular Weight: 225.359
• DSSTox Substance ID: DTXSID10561834
• Wikidata: Q82445724
• Mol file: 92081-75-9.mol

Synonyms:Methyl 2-benzothiazolecarbodithioate;92081-75-9;Methyl 1,3-benzothiazole-2-carbodithioate;SCHEMBL7602816;DTXSID10561834;UNBYRTHQFZMUPH-UHFFFAOYSA-N

Chemical Property of Methyl 1,3-benzothiazole-2-carbodithioate

Chemical Property:

• PSA: 98.52000
• LogP: 3.33480
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.97406275
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=S)C1=NC2=CC=CC=C2S1

Technology Process of Methyl 1,3-benzothiazole-2-carbodithioate

There total 3 articles about Methyl 1,3-benzothiazole-2-carbodithioate 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: 67.0%

1,3-Benzothiazole (95-16-9) + carbon disulfide (75-15-0,12122-00-8) + methyl trifluoromethanesulfonate (333-27-7) → benzothiazole-2-dithiocarboxylate methyl ester (92081-75-9)

Guidance literature:

1,3-Benzothiazole; carbon disulfide; With n-butyllithium; In hexane; at -78 - -50 ℃; for 1h;

methyl trifluoromethanesulfonate; at -50 ℃; for 1h; Further stages.;

DOI:10.1039/b004251j

Reference yield:

1,3-Benzothiazole (95-16-9) + carbon disulfide (75-15-0,12122-00-8) + methyl iodide (74-88-4) → benzothiazole-2-dithiocarboxylate methyl ester (92081-75-9)

Guidance literature:

With n-butyllithium; Multistep reaction; 1.) THF, -78 deg C; 2.) r.t.;

DOI:10.1016/S0040-4039(98)01222-2

Reference yield:

2-chloromethylbenzothiazole (37859-43-1) + methyl iodide (74-88-4) → benzothiazole-2-dithiocarboxylate methyl ester (92081-75-9)

Guidance literature:

With sulfur; triethylamine; Yield given. Multistep reaction; 1.) DMF, 2 h, 2.) 10 deg C;

upstream raw materials:

2-chloromethylbenzothiazole

methyl iodide

1,3-Benzothiazole

carbon disulfide

Downstream raw materials:

benzothiazole-2 carbothiohydrazide

N-ethyl-1,3-benzothiazole-2-carbothioamide

N-phenyl-1,3-benzothiazole-2-carbothioamide

N-methyl-1,3-benzothiazole-2-carbothioamide