| CAS Number | 26542-16-5 |
| Catalog Number | AG00I51C(AGN-PC-00KGMB) |
| Chemical Name | 2-(tert-Butyl)isothiazol-3(2H)-one |
| IUPAC Name | 2-tert-butyl-1,2-thiazol-3-one |
| InChI | InChI=1S/C7H11NOS/c1-7(2,3)8-6(9)4-5-10-8/h4-5H,1-3H3 |
| InChI Key | ODQNPFWWAYSDOI-UHFFFAOYSA-N |
| MDL Number | MFCD22570546 |
| Molecular Formula | C7H11NOS |
| Molecular Weight | 157.2333 |
| SMILES | CC(C)(C)N1C(=O)C=CS1 |
| Synonyms | 2-(tert-Butyl)isothiazol-3(2H)-one,
26542-16-5,
SCHEMBL5893051,
2-tert-butylisothiazol-3(2h)-one,
MFCD22570546,
ZINC39369942,
2-TERT-BUTYL-1,2-THIAZOL-3-ONE,
CS-0038582,
3(2H)-Isothiazolone, 2-(1,1-dimethylethyl)-,
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| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 157.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 157.231g/mol |
| Monoisotopic Mass | 157.056g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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