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

Base Information

• Chemical Name: 5-Methyl-1,3,4-oxadiazole-2-thiol
• CAS No.: 31130-17-3
• Molecular Formula: C3H4 N2 O S
• Molecular Weight: 116.144
• Hs Code.: 2934999090
• European Community (EC) Number: 866-050-8
• DSSTox Substance ID: DTXSID10365839
• Nikkaji Number: J1.536.019D
• Wikidata: Q82150826
• ChEMBL ID: CHEMBL501631
• Mol file: 31130-17-3.mol

Synonyms:5-methyl-1,3,4-oxadiazole-2-thiol;31130-17-3;5-Methyl-[1,3,4]oxadiazole-2-thiol;5-methyl-3H-1,3,4-oxadiazole-2-thione;5-METHYL-1,3,4-OXADIAZOLE-2(3H)-THIONE;CHEMBL501631;SCHEMBL2034591;DTXSID10365839;ZVGKPQCCKGLQPB-UHFFFAOYSA-N;MFCD03161246;TOD100480;AKOS000122460;AKOS027461275;2-mercapto-5-methyl -1,3,4-oxadiazole;BS-12684;5-methyl-1,3,4-oxadiazole -2(3h)-thione;CS-0061408;FT-0683731;EN300-05778;F19936;5-methyl-2,3-dihydro-1,3,4-oxadiazole-2-thione;Z55879328;F2145-0814

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

Chemical Property:

• Vapor Pressure: 16.9mmHg at 25°C
• Boiling Point: 118.1°Cat760mmHg
• Flash Point: 25.2°C
• PSA: 77.72000
• Density: 1.53g/cm³
• LogP: 0.66670
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 116.00443393
• Heavy Atom Count: 7
• Complexity: 131

Purity/Quality:

98%min ^*data from raw suppliers

5-Methyl-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: CC1=NNC(=S)O1

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

There total 9 articles about 5-Methyl-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: 80.0%

carbon disulfide (75-15-0,12122-00-8) + acetic acid hydrazide (1068-57-1) → 5-methyl-3H-[1,3,4]oxadiazol-2-thione (31130-17-3)

Guidance literature:

With potassium hydroxide; In ethanol; for 27h; Reflux;

DOI:10.1007/s13738-021-02358-x

Reference yield: 76.0%

→ 2-mercapto-5-methyl-1,3,4-oxadiazole (31130-17-3)

Guidance literature:

Reference yield: 66.0%

potassium N-acetylhydrazinodithioformate (38509-92-1) → 2-mercapto-5-methyl-1,3,4-oxadiazole (31130-17-3)

Guidance literature:

With pyridine; for 18h; Heating;

DOI:10.1016/S0968-0896(00)00163-2

upstream raw materials:

carbon disulfide

acetic acid hydrazide

potassium N-acetylhydrazinodithioformate

Downstream raw materials:

4-nitrobenzyl (5R,6R)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-ylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C₁₁H₁₇N₃O₂S

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、 Fang, Zi-Mian,Guo, Deng-Xuan,Ji, Jin,Liu, Li-Wei,Qi, Pu-Ying,Shao, Wu-Bin,Wang, Jin-Jing,Wang, Pei-Yi,Yang, Song,Zhou, Xiang. "Synthesis and Biological Evaluation of 1,2,4-Triazole Thioethers as Both Potential Virulence Factor Inhibitors against Plant Bacterial Diseases and Agricultural Antiviral Agents against Tobacco Mosaic Virus Infections". . p. 15108 - 15122. Retrieved 2021/12/27.