Basic information
- CAS
79246-96-1- Standard SMILES
[O-]c1ccc[n+]2c1SCCC2- InChIKey
QCKZQBIVQJLPMP-UHFFFAOYSA-N- Molecular formula
- C8H9NOS
- Average molar mass
- 167.23 g/mol
- Monoisotopic mass
- 167.04048508
Names & identifiers
- Preferred name
- 3,4-dihydro-2H-pyrido[2,1-b][1,3]thiazin-5-ium-9-olate
- IUPAC
- 3,4-dihydro-2H-pyrido[2,1-b][1,3]thiazin-5-ium-9-olate
Names & synonyms
3,4-dihydro-2H-pyrido[2,1-b][1,3]thiazin-5-ium-9-olateDTXSID2011541612H-Pyrido[2,1-b][1,3]thiazin-5-ium, 3,4-dihydro-9-hydroxy-, inner salt79246-96-1
Database identifiers
- CAS
79246-96-1- PubChem CID
- 3755145
- DTXSID
DTXSID201154161
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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