| CAS Number | 25629-56-5 |
| Catalog Number | AG019V9J(AGN-PC-00OPB7) |
| Chemical Name | 3-Hydroxy-5-methanesulfonyl-1,2-thiazole-4-carbonitrile |
| IUPAC Name | 5-methylsulfonyl-3-oxo-1,2-thiazole-4-carbonitrile |
| InChI | InChI=1S/C5H4N2O3S2/c1-12(9,10)5-3(2-6)4(8)7-11-5/h1H3,(H,7,8) |
| InChI Key | UDVHLHGFFRDDRE-UHFFFAOYSA-N |
| MDL Number | MFCD12197348 |
| Molecular Formula | C5H4N2O3S2 |
| Molecular Weight | 204.2269 |
| SMILES | CS(C1=C(C#N)C(O)=NS1)(=O)=O |
| Synonyms | 3-hydroxy-5-methanesulfonyl-1,2-thiazole-4-carbonitrile,
25629-56-5,
EN300-44161,
AC1Q4GFY,
4-cyano-5-methylsulfonyl-3-hydroxyisothiazole,
SCHEMBL5941009,
CTK7C6791,
ZINC32937982,
AKOS008139460,
FCH1323574,
MCULE-3852622766,
NE17469,
AB00997133-01,
3-hydroxy-5-methanesulfonyl-1,2-thiazole-4-carbonitrile, AldrichCPR,
4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylsulfonyl)-3-oxo-,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.218g/mol |
| Monoisotopic Mass | 203.966g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number