Basic information
- CAS
1447-71-8- Standard SMILES
CN(C)CCC=C1c2ccccc2CS(=O)c2ccccc21- InChIKey
NBNPVRZHUPMVQS-UHFFFAOYSA-N- Molecular formula
- C19H21NOS
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.13438547
Names & identifiers
- Preferred name
- 11-[3-(Dimethylamino)propylidene]-6,11-dihydro-5H-5lambda~4~-dibenzo[b,e]thiepin-5-one
- IUPAC
- N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
- English name
- 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropylamine S-oxide
- Molecular formula
- C19H21NOS
- Molecular weight
- 311.44
Names & synonyms
NS0004485111-[3-(Dimethylamino)propylidene]-6,11-dihydro-5H-5lambda~4~-dibenzo[b,e]thiepin-5-oneEinecs 215-902-1Dosulepin S-oxideDothiepin S-oxidedothiepin sulfoxideDothiepin Impurity ADosulepin EP Impurity A3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropylamine S-oxide1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-6,11-Dihydro-11-[3-(dimethylamino)propan-1-ylidene]dibenzo[b,e]thiepin 5-oxide(3E)-N,N-dimethyl-3-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amine
Database identifiers
- CAS
1447-71-8- PubChem CID
- 12951
- DTXSID
DTXSID901315633
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 39.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- FDA UNII
- 4 L9S2WE89J · 4L9S2WE89J
Chemistry & industry
Applications
UsesDosulepin S-oxide is a tricyclic antidepressant studied in postmortem and clinical specimens for its detection. It is one of the most commonly observed antidepressants in 281 forensic cases.
Suppliers7 total
深圳市简一生物科技有限公司0755-84826604 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
BOC Sciences16314854226 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13917420128 13062833949 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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