5-Benzyl-1,3,4-oxadiazole-2-thiol

Base Information

• Chemical Name: 5-Benzyl-1,3,4-oxadiazole-2-thiol
• CAS No.: 23288-90-6
• Molecular Formula: C9H8N2OS
• Molecular Weight: 192.241
• Hs Code.: 2934999090
• European Community (EC) Number: 829-229-1
• DSSTox Substance ID: DTXSID60365768
• Nikkaji Number: J351.637G
• Wikidata: Q82150714
• ChEMBL ID: CHEMBL1164364
• Mol file: 23288-90-6.mol

Synonyms:23288-90-6;5-benzyl-1,3,4-oxadiazole-2-thiol;5-Benzyl-[1,3,4]oxadiazole-2-thiol;5-benzyl-3H-1,3,4-oxadiazole-2-thione;CHEMBL1164364;5-Benzyl-1,3,4-oxadiazol-2-yl hydrosulfide;5-benzyl-1,3,4-oxadiazole-2(3H)-thione;1,3,4-Oxadiazole-2(3H)-thione,5-(phenylmethyl)-;ChemDiv2_001277;D0Z8MX;SCHEMBL7023603;SCHEMBL11835354;DTXSID60365768;HMS1372M01;HMS1649K04;BDBM50320724;CCG-21122;MFCD01419412;STK498480;TOD100695;AKOS000100218;AKOS001054851;PD182492;BB 0217307;EU-0079370;FT-0733777;EN300-05218;5-benzyl-2,3-dihydro-1,3,4-oxadiazole-2-thione;Z55879421;F0227-0158

Chemical Property of 5-Benzyl-1,3,4-oxadiazole-2-thiol

Chemical Property:

• Vapor Pressure: 0.00413mmHg at 25°C
• Refractive Index: 1.663
• Boiling Point: 279 °C at 760 mmHg
• Flash Point: 122.5 °C
• PSA: 77.72000
• Density: 1.32 g/cm³
• LogP: 1.94910
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.03573406
• Heavy Atom Count: 13
• Complexity: 234

Purity/Quality:

99% ^*data from raw suppliers

5-benzyl-1,3,4-oxadiazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=NNC(=S)O2

Technology Process of 5-Benzyl-1,3,4-oxadiazole-2-thiol

There total 16 articles about 5-Benzyl-1,3,4-oxadiazole-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%

carbon disulfide (75-15-0,12122-00-8) + 2-phenylacetylhydrazine (937-39-3) → 2-mercapto-5-benzyl-1,3,4-oxadiazole (23288-90-6)

Guidance literature:

With sodium hydroxide; In ethanol; for 4h; Reflux;

Reference yield: 93.0%

→ 2-mercapto-5-benzyl-1,3,4-oxadiazole (23288-90-6)

Guidance literature:

Reference yield: 74.0%

potassium-3-(phenylacetyl)dithiocarbazate (87239-94-9) → 2-mercapto-5-benzyl-1,3,4-oxadiazole (23288-90-6)

Guidance literature:

In N,N-dimethyl-formamide; for 0.00833333h; Irradiation;

DOI:10.1081/SCC-120001516

upstream raw materials:

carbon disulfide

2-phenylacetylhydrazine

phenylacetic acid

Ethyl 2-phenylethanoate

Downstream raw materials:

2-(5-benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone

2-(5-benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone

2-ethylsulfonyl-5-benzyl-1,3,4-oxadiazole

C₁₁H₁₂N₂OS

Refernces

• 1、 An, Yu,Xu, Gang,Cai, Menglu,Wang, Shihui,Wang, Xiao zhong,Chen, Yingqi,Dai, Liyan. "Efficient formation of C–S bond using heterocyclic thiones and arynes". . . Retrieved 2020/12/23.
• 2、 Fallah, Akram,Mohanazadeh, Farajollah,Safavi, Maliheh. "Design, synthesis, and in vitro evaluation of novel 1,3,4-oxadiazolecarbamothioate derivatives of Rivastigmine as selective inhibitors of BuChE". . p. 341 - 355. Retrieved 2019/12/30.