2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid

Base Information

• Chemical Name: 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid
• CAS No.: 67146-22-9
• Molecular Formula: C2H4N4O3S2
• Molecular Weight: 196.211
• European Community (EC) Number: 266-586-7
• DSSTox Substance ID: DTXSID60867217
• Nikkaji Number: J281.588E
• Mol file: 67146-22-9.mol

Synonyms:67146-22-9;2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid;(5-sulfanylidene-2H-tetrazol-1-yl)methanesulfonic acid;5-Mercapto-1,2,3,4-Tetrazole-1-Methyl Sulfonic Acid;5-Mercaptotetrazole-1-methanesulphonic acid;EINECS 266-586-7;1H-Tetrazole-1-methanesulfonicacid, 2,5-dihydro-5-thioxo-;C2H4N4O3S2;SCHEMBL828830;1-sulfomethyltetrazole-5-thiol;SCHEMBL20816393;DTXSID60867217;NLDLXEAUMGUSPX-UHFFFAOYSA-N;C2-H4-N4-O3-S2;AKOS006344002;AC-7600;FT-0641105;D87656;5-Mercapto-1H-tetrazole-1-ylmethanesulfonic acid;(5-mercapto-1H-tetrazol-1-yl)methanesulfonic acid;(5-Sulfanyl-1H-tetrazol-1-yl)methanesulfonic acid;W-104728;5-Mercapto-1,2,3,4-tetrazole-1-methylsulfonic acid;5-Mercapto-1,2,3,4-Tetrazole-1-methyl Sulfonic Acid(SMT);(5-sulfanylidene-2,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)methanesulfonic acid

Chemical Property of 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid

Chemical Property:

• Melting Point: 155-158 °C(lit.)
• Refractive Index: 1.887
• PKA: -2.41±0.50(Predicted)
• PSA: 145.15000
• Density: 2.246 g/cm³
• LogP: -0.11210
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 195.97248235
• Heavy Atom Count: 11
• Complexity: 289

Purity/Quality:

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

5-Mercaptotetrazole-1-methanesulphonicacid 98% ^*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

Useful:

• Canonical SMILES: C(N1C(=S)N=NN1)S(=O)(=O)O

Technology Process of 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid

There total 2 articles about 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulphonic acid 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:

methyl sulfomethyldithiocarbamate potassium salt → 5-mercapto-1H-tetrazole-1-methanesulfonic acid (67146-22-9)

Guidance literature:

In water;

Reference yield:

→ methyl sulfomethyldithiocarbamate + 5-mercapto-1H-tetrazole-1-methanesulfonic acid (67146-22-9)

Guidance literature:

Reference yield:

7-[(1-hydroxy-1-phenyl)-acetamido]-3-acetoxymethyl-Δ3-cephem-4-carboxylic acid (51818-85-0) + 5-mercapto-1H-tetrazole-1-methanesulfonic acid (67146-22-9) → cefonicid sodium

Guidance literature:

7-[(1-hydroxy-1-phenyl)-acetamido]-3-acetoxymethyl-Δ³-cephem-4-carboxylic acid; 5-mercapto-1H-tetrazole-1-methanesulfonic acid; In methanol; phosphate buffer; at 65 ℃; for 4h; pH=6.5;

With sodium 2-ethylhexanoic acid; In ethanol; acetone; at 4 ℃;

DOI:10.1002/adsc.200404136

Refernces

• 1、 -. "7-Acyl-3-(sulfonic acid and sulfamoyl substituted tetrazolyl thiomethyl) cephalosporins". . . Retrieved 2008/06/13.
• 2、 -. "7-Acyl-3-(sulfonic acid and sulfamoyl substituted tetrazolyl thiomethyl)cephalosporins". . . Retrieved 2008/06/13.