5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione

Base Information

• Chemical Name: 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione
• CAS No.: 4858-30-4
• Molecular Formula: C₁₂H₂₂N₂S₃
• Molecular Weight: 290.518
• NSC Number: 12591
• DSSTox Substance ID: DTXSID30394525
• Mol file: 4858-30-4.mol

Synonyms:NSC12591;4858-30-4;NSC 12591;SCHEMBL18530868;DTXSID30394525;NSC-12591

Chemical Property of 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione

Chemical Property:

• Vapor Pressure: 5.9E-06mmHg at 25°C
• Boiling Point: 379.3°Cat760mmHg
• Flash Point: 183.2°C
• Density: 1.19g/cm³
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 290.09451223
• Heavy Atom Count: 17
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCSC1=NNC(=S)S1

Technology Process of 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione

There total 4 articles about 5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione 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: 97.0%

2,5-Dimercapto-1,3,4-thiadiazole (1072-71-5,132120-63-9) → 5-(decylthio)-1,3,4-thiadiazole-2-thiol (4858-30-4)

Guidance literature:

2,5-Dimercapto-1,3,4-thiadiazole; With sodium hydroxide; In ethanol; at 80 ℃;

In ethanol; at 80 ℃; for 5h;

DOI:10.1016/j.poly.2021.115610

Reference yield: 89.0%

1-bromo dodecane (112-29-8) + 2,5-Dimercapto-1,3,4-thiadiazole (1072-71-5,132120-63-9) → 5-(decylthio)-1,3,4-thiadiazole-2-thiol (4858-30-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 12h; Reflux;

DOI:10.5012/bkcs.2013.34.7.2044

Reference yield:

→ 5-decylmercapto-3H-[1,3,4]thiadiazole-2-thione (4858-30-4)

Guidance literature:

/BRN= 189188/;

upstream raw materials:

1-bromo dodecane

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

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