Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)

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Basic information

CAS: 125981-90-0
Standard SMILES: CN(C)CCOc1cccc2c1Sc1ccc(Cl)cc1CC2=O.Cl
InChIKey: KQWKDDJEORXKSX-UHFFFAOYSA-N
Molecular formula: C18H19Cl2NO2S
Average molar mass: 384.3 g/mol
Monoisotopic mass: 383.0513554

Names & identifiers

Preferred name: Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)
IUPAC: 3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride

Names & synonyms

2-Chloro-6-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin-10(11H)-one hydrochloride hemihydrate125981-90-0Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)DTXSID20155026RefChem:337153DTXCID50775172-Chloro-6-[2-(dimethylamino)ethoxy]dibenzo[b,f]thiepin-10(11H)-one--hydrogen chloride (1/1)

Database identifiers

CAS: 125981-90-0
PubChem CID: 3079504
DTXSID: DTXSID20155026

Properties

Computed structural properties

Topological polar surface area: 54.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 420

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Compound notes

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