10,11-Dimethoxy-1,2,3,4,4a,11b-hexahydrodibenzo(b,d)thiepin-7(6H)-one
Basic information
- CAS
36045-66-6- Standard SMILES
COc1ccc2c(c1OC)C1CCCCC1SCC2=O- InChIKey
HIGXJWNBEAVHPT-UHFFFAOYSA-N- Molecular formula
- C16H20O3S
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.11331567
Names & identifiers
- Preferred name
- 10,11-Dimethoxy-1,2,3,4,4a,11b-hexahydrodibenzo(b,d)thiepin-7(6H)-one
- IUPAC
- 10,11-dimethoxy-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-one
Names & synonyms
36045-66-610,11-Dimethoxy-1,2,3,4,4a,11b-hexahydrodibenzo(b,d)thiepin-7(6H)-oneNSC98999NSC 9899910,11-Dimethoxy-1,2,3,4,4a,11b-hexahydrodibenzo[b,d]thiepin-7(6H)-one10,11-dimethoxy-1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-oneDTXSID50957454NSC-98999
Database identifiers
- CAS
36045-66-6- PubChem CID
- 264104
- DTXSID
DTXSID50957454
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 360
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Compound notes
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