4,5-Dimethylthiazole-N-oxide-S-oxide
Basic information
- CAS
97937-19-4- Standard SMILES
CC1=C(C)S(=O)C=[N+]1[O-]- InChIKey
RALPCBXACRAYDQ-UHFFFAOYSA-N- Molecular formula
- C5H7NO2S
- Average molar mass
- 145.18 g/mol
- Monoisotopic mass
- 145.01974964
Overview
chlormethiazole metabolite; structure given in first source
Names & identifiers
- Preferred name
- 4,5-Dimethylthiazole-N-oxide-S-oxide
- IUPAC
- 4,5-dimethyl-3-oxido-1,3-thiazol-3-ium 1-oxide
- English name
- 4,5-dimethylthiazole-N-oxide-S-oxide
- Molecular formula
- C5H7NO2S
- Molecular weight
- 145.18
Names & synonyms
4,5-Dimethylthiazole-N-oxide-S-oxideDmt-noso97937-19-4RefChem:96547Thiazole, 4,5-dimethyl-, 1,3-dioxide4,5-dimethyl-3-oxido-1,3-thiazol-3-ium 1-oxide
Database identifiers
- CAS
97937-19-4- PubChem CID
- 5487033
- DTXSID
DTXSID30913538
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Clomethiazole
Physicochemical properties
- Boiling point
- 332.4 · 332.4±25.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -3.76 · -3.76±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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