3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione
Basic information
- CAS
77694-72-5- Standard SMILES
O=C1C(Br)=C(c2ccccc2)S(=O)(=O)c2ccccc21- InChIKey
HQCQILWXQBHXIH-UHFFFAOYSA-N- Molecular formula
- C15H9BrO3S
- Average molar mass
- 349.2 g/mol
- Monoisotopic mass
- 347.94558
Names & identifiers
- Preferred name
- 3-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trione
- IUPAC
- 3-bromo-1,1-dioxo-2-phenylthiochromen-4-one
Names & synonyms
77694-72-5NSC3643613-Bromo-2-phenyl-1-benzothiopyran-1,1,4-trioneCHEMBL168990DTXSID90320789NSC-364361DS-0141013-Bromo-1,1-dioxo-2-phenyl-thiochromen-4-one3-Bromo-2-phenyl-1lambda~6~-benzothiopyran-1,1,4-trione
Database identifiers
- CAS
77694-72-5- PubChem CID
- 339173
- DTXSID
DTXSID90320789- ChEMBL
CHEMBL168990
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 538
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Compound notes
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