Thioridazine-5-sulfoxide
Basic information
- CAS
7776-05-8- Standard SMILES
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2=O- InChIKey
XLDFFVBQCMLXIE-UHFFFAOYSA-N- Molecular formula
- C21H26N2OS2
- Average molar mass
- 386.6 g/mol
- Monoisotopic mass
- 386.1486558
Overview
metabolite of thioridazine; cardiotoxic; RN given refers to parent cpd without isomeric designation
Names & identifiers
- Preferred name
- Thioridazine-5-sulfoxide
- IUPAC
- 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5-oxide
- English name
- thioridazine-5-sulfoxide
- Molecular formula
- C21H26N2OS2
- Molecular weight
- 386.57
Names & synonyms
7776-05-8Thioridazine-5-sulfoxideYI69B9MW6310H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-, 5-oxideRefChem:933001Thioridazine 5-Sulfoxide10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5-oxideThioridazine EP Impurity CThioridazine Sulfoxide10-(2-(1-METHYLPIPERIDIN-2-YL)ETHYL)-2-METHYLSULFANYLPHENOTHIAZINE 5-OXIDE10-[2-[(2RS)-1-Methylpiperidin-2-yl]ethyl]-2-(methylsulfanyl)-10H-phenothiazine 5-Oxide (Thioridazine 5-Sulfoxide)Thioridazine-5-oxide
Show more names
XLDFFVBQCMLXIE-UHFFFAOYSA-NThioridazine Hydrochloride Impurity CThioridazine Hydrochloride EP Impurity CThioridazine 5-Sulfoxide (Mixture of Diastereomers)Thioridazine Impurity 3 (Thioridazine EP Impurity C)Thioridazine EP Impurity C (Mixture of Diastereomers)10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(Methylthio)-10H-phenothiazine
UNII-YI69B9MW63THIORIDAZINE SULPHOXIDEorb3215920CHEMBL3544852SCHEMBL41923797DTXSID80998951MFCD00869377AS-88649
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 502
Physicochemical properties
- Melting point
- 117 · 117-126°C
- Boiling point
- 563 · 563.0±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.82 · 9.82±0.10(Predicted)
- color
- Pale Yellow to Light Brown
- FDA UNII
- 69 B9MW63 · YI69B9MW63
Chemistry & industry
Pharmacology
Metabolism/MetabolitesThioridazine 5-sulfoxide is a known human metabolite of Thioridazine.
Applications
UsesA major metabolite of Thioridazine (THD-5-SO)
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Related reactions
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Compound notes
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