| CAS Number | 855997-37-4 |
| Catalog Number | AG01B573(AGN-PC-0IETMF) |
| Chemical Name | 7-Bromothiochromane 1,1-dioxide |
| IUPAC Name | 7-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide |
| InChI | InChI=1S/C9H9BrO2S/c10-8-4-3-7-2-1-5-13(11,12)9(7)6-8/h3-4,6H,1-2,5H2 |
| InChI Key | DMJMKTQTDONYHP-UHFFFAOYSA-N |
| MDL Number | MFCD27930078 |
| Molecular Formula | C9H9BrO2S |
| Molecular Weight | 261.1356 |
| SMILES | BrC1=CC=C2CCCS(C2=C1)(=O)=O |
| Synonyms | 855997-37-4,
7-bromo-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1-dione,
SCHEMBL5444905,
7-bromothiochromane 1,1-dioxide,
2H-1-Benzothiopyran, 7-bromo-3,4-dihydro-, 1,1-dioxide,
DMJMKTQTDONYHP-UHFFFAOYSA-N,
ZINC149256652,
7-bromo-3,4-dihydro-2H-1lambda-benzothiopyran-1,1-dione,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.133g/mol |
| Monoisotopic Mass | 259.951g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number