| CAS Number | 2089381-44-0 |
| Catalog Number | AG01FSK6(AGN-PC-3H606P) |
| Chemical Name | 2-Methylisothiazol-3(2H)-one hydrate(50% H2O) |
| IUPAC Name | 2-methyl-1,2-thiazol-3-one;hydrate |
| InChI | InChI=1S/C4H5NOS.H2O/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H2 |
| InChI Key | ZQAJSAKLJLEPQY-UHFFFAOYSA-N |
| MDL Number | MFCD30729981 |
| Molecular Formula | C4H7NO2S |
| Molecular Weight | 133.1689 |
| SMILES | [H]O[H].CN1SC=CC1=O |
| Synonyms | 2-Methylisothiazol-3(2H)-one hydrate(50% H2O),
2089381-44-0,
KS-00000U8C,
AK682465,
DS-20066,
|
| Complexity | 121 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 133.01975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 133.17g/mol |
| Monoisotopic Mass | 133.01975g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 46.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number