5-Methylthio-1,3,4-thiadiazole-2-thiol

Base Information

• Chemical Name: 5-Methylthio-1,3,4-thiadiazole-2-thiol
• CAS No.: 6264-40-0
• Deprecated CAS: 24948-88-7
• Molecular Formula: C3H4N2S3
• Molecular Weight: 164.276
• Hs Code.: 29349990
• European Community (EC) Number: 228-423-8
• DSSTox Substance ID: DTXSID4064181
• Nikkaji Number: J38.326K
• Mol file: 6264-40-0.mol

Synonyms:5-methylthio-1, 3, 4-thiadiazole-2-thiol;5-methylthio-1,3,4-thiadiazole-2-thiol

Chemical Property of 5-Methylthio-1,3,4-thiadiazole-2-thiol

Chemical Property:

• Vapor Pressure: 0.0323mmHg at 25°C
• Melting Point: 138-141 °C(lit. )
• Refractive Index: 1.818
• Boiling Point: 243.3 °C at 760 mmHg
• PKA: 5.23±0.40(Predicted)
• Flash Point: 101 °C
• PSA: 118.12000
• Density: 1.67 g/cm³
• LogP: 1.54870
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 163.95366166
• Heavy Atom Count: 8
• Complexity: 142

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(Methylthio)-1,3,4-thiadiazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=NNC(=S)S1
• Uses: 5-(Methylthio)-1,3,4-thiadiazole-2-thiol is co-initiator; used in method for making lithographic printing plate.

Technology Process of 5-Methylthio-1,3,4-thiadiazole-2-thiol

There total 15 articles about 5-Methylthio-1,3,4-thiadiazole-2-thiol 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: 93.0%

1,3,4-thiadiazolidine-2,5-dithione (1072-71-5,30555-21-6) + methyl iodide (74-88-4) → 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione (6264-40-0)

Guidance literature:

With potassium hydroxide; In ethanol; for 8h; Heating;

Reference yield: 84.0%

5-mercapto-1,3,4-thiadiazole-2(3H)-thione (1072-71-5) + methyl iodide (74-88-4) → 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione (6264-40-0)

Guidance literature:

With potassium hydroxide; In ethanol;

DOI:10.1016/0022-328X(94)87002-0

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

upstream raw materials:

hydrazinecarbodithioic acid methyl ester

2,4-dimethylphenylisothiocyanate

potassium thioacyanate

3-allylthiocarbamoyl-dithiocarbazic acid methyl ester

Downstream raw materials:

5-methylthio-2-thiolato-1,3,4-thiadiazole chlorocarbonylbis(triphenylphosphine)ruthenium(II)

5-methylthio-2-thiolato-1,3,4-thiadiazole hydridocarbonylbis(triphenylphosphine)ruthenium(II)

di-(5-methylthio-1,3,4-thiadiazol-2-ylthio)methane

2-(2,4-dinitro-phenylsulfanyl)-5-methylsulfanyl-[1,3,4]thiadiazole

Refernces

• 1、 Mistry, Jigar K.,Dawes, Richard,Choudhury, Amitava,Van De Mark, Michael R.. "5-Mercapto-1,3,4-thiadiazole-2(3H)-thione: Synthesis and structure of alkylated derivatives". . p. 747 - 754. Retrieved 2014/06/10.
• 2、 Dunstan, James B. F.,Elsey, Gordon M.,Russell, Richard A.,Paul Savage,Simpson, Gregory W.,Tiekink, Edward R. T.. "Dipolar cycloaddition reactions of nitrilimines". . p. 499 - 509. Retrieved 2007/10/03.