Basic information
- CAS
68847-94-9- Standard SMILES
O=c1c(Br)csc2ccccc12- InChIKey
HNGUKFYOSVSQJM-UHFFFAOYSA-N- Molecular formula
- C9H5BrOS
- Average molar mass
- 241.11 g/mol
- Monoisotopic mass
- 239.92445
Names & identifiers
- Preferred name
- 3-bromo-4H-thiochromen-4-one
- IUPAC
- 3-bromothiochromen-4-one
Names & synonyms
3-bromo-4H-thiochromen-4-one68847-94-93-bromothiochromen-4-one4H-1-Benzothiopyran-4-one, 3-bromo-3-Bromo-4H-1-benzothiopyran-4-oneSCHEMBL8786726DTXSID80356198AKOS021982916
Database identifiers
- CAS
68847-94-9- PubChem CID
- 820375
- DTXSID
DTXSID80356198- Nikkaji
- J497.528F
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 237
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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