Basic information
- Standard SMILES
COc1cc2c(cc1OC)C(CBr)SCCC2- InChIKey
YVBZUKKTDWRTGR-UHFFFAOYSA-N- Molecular formula
- C13H17BrO2S
- Average molar mass
- 317.24 g/mol
Names & identifiers
- Preferred name
- 7,8-Di-methoxy-1-bromomethyl-1,3,4,5-tetrahydro-2-benzothiepin
- IUPAC
- 1-(bromomethyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
Names & synonyms
SCHEMBL11224358YVBZUKKTDWRTGR-UHFFFAOYSA-N7,8-di-methoxy-1-bromomethyl-1,3,4,5-tetrahydro-2-benzothiepin
Database identifiers
- PubChem CID
- 20522673
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 239
Related reactions
1 records
Compound notes
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