2,5-Bis(methylsulfanyl)-1,3,4-thiadiazole

Base Information

• Chemical Name: 2,5-Bis(methylsulfanyl)-1,3,4-thiadiazole
• CAS No.: 7653-69-2
• Molecular Formula: C4H6N2S3
• Molecular Weight: 178.303
• Hs Code.: 2934999090
• NSC Number: 96613
• DSSTox Substance ID: DTXSID70294434
• Nikkaji Number: J2.087.886J
• Wikidata: Q82033749
• Mol file: 7653-69-2.mol

Synonyms:7653-69-2;2,5-bis(methylsulfanyl)-1,3,4-thiadiazole;2,5-bis(methylthio)-1,3,4-thiadiazole;2,5-Dimethylsulfanyl-[1,3,4]-thiadiazole;2,5-di(methylthio)-1,3,4-thiadiazole;82525-43-7;1,3,4-thiadiazole, 2,5-bis(methylthio)-;bis(methylsulfanyl)-1,3,4-thiadiazole;2,5-bis-methylsulfanyl-[1,3,4]thiadiazole;3-Oxo-1,5-petanedithioylbis(2-thiazole);NSC96613;SCHEMBL5181029;DTXSID70294434;MFCD00832201;NSC-96613;AKOS015852625;AS-64848;CS-0326437;FT-0691448;J-507274;InChI=1/C4H6N2S3/c1-7-3-5-6-4(8-2)9-3/h1-2H

Chemical Property of 2,5-Bis(methylsulfanyl)-1,3,4-thiadiazole

Chemical Property:

• Vapor Pressure: 0.00104mmHg at 25°C
• Refractive Index: 1.645
• Boiling Point: 311.253 °C at 760 mmHg
• Flash Point: 142.041 °C
• PSA: 104.62000
• Density: 1.413 g/cm³
• LogP: 1.98190
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 177.96931172
• Heavy Atom Count: 9
• Complexity: 79.9

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN=C(S1)SC

Technology Process of 2,5-Bis(methylsulfanyl)-1,3,4-thiadiazole

There total 1 articles about 2,5-Bis(methylsulfanyl)-1,3,4-thiadiazole 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: 41.0%

2,5-Dimercapto-1,3,4-thiadiazole (1072-71-5,132120-63-9) + dimethyl sulfate (77-78-1) → 2,5-bis-methylsulfanyl-[1,3,4]thiadiazole (7653-69-2) + 2-methylthio-5-mercapto-1,3,4-thiadiazole (6264-40-0)

Guidance literature:

With potassium hydroxide; In water; for 1h;

DOI:10.1002/mrc.1270160102

Reference yield:

3-ethyl rhodanine + 2,5-bis-methylsulfanyl-[1,3,4]thiadiazole (7653-69-2) + 4-hydroxy-butane-2-sulfonic acid (63467-43-6) → Sodium salt of 3-ethyl-5-[3-(3-sulfobutyl)-5-methylthio-1,3,4-thiadiazolin-2-ylidene]-rhodanine

Guidance literature:

With triethylamine; In ethanol; water; methoxybenzene;

Reference yield:

2,5-bis-methylsulfanyl-[1,3,4]thiadiazole (7653-69-2) → 5-methylsulfanyl-3H-[1,3,4]thiadiazol-2-one (3991-97-7)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1021/jm00322a022

upstream raw materials:

2,5-Dimercapto-1,3,4-thiadiazole

dimethyl sulfate

Downstream raw materials:

4-amino-N-(5-methanesulfinyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide

5-methylsulfanyl-3H-[1,3,4]thiadiazol-2-one