| CAS Number | 1909337-23-0 |
| Catalog Number | AG01C2DW |
| Chemical Name | methyl 6-bromo-4-oxo-3,4-dihydro-1H-2-benzothiopyran-3-carboxylate |
| IUPAC Name | methyl 6-bromo-4-oxo-1H-isothiochromene-3-carboxylate |
| InChI | InChI=1S/C11H9BrO3S/c1-15-11(14)10-9(13)8-4-7(12)3-2-6(8)5-16-10/h2-4,10H,5H2,1H3 |
| InChI Key | QSFRYTLRZNECJH-UHFFFAOYSA-N |
| MDL Number | MFCD29054956 |
| Molecular Formula | C11H9BrO3S |
| Molecular Weight | 301.1564 |
| SMILES | COC(C1C(=O)C2=C(C=CC(=C2)Br)CS1)=O |
| Synonyms | 1909337-23-0,
methyl 6-bromo-4-oxo-3,4-dihydro-1H-2-benzothiopyran-3-carboxylate,
AKOS033854709,
Z2293606916,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.946g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.154g/mol |
| Monoisotopic Mass | 299.946g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68.7A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number