3-Methyl-1,3-benzothiazol-3-ium
Basic information
- CAS
697-66-5- Standard SMILES
C[n+]1csc2ccccc21- InChIKey
UKJRKKQWBUZLPP-UHFFFAOYSA-N- Molecular formula
- C8H8NS+
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.03774543
Names & identifiers
- Preferred name
- 3-Methyl-1,3-benzothiazol-3-ium
- IUPAC
- 3-methyl-1,3-benzothiazol-3-ium
Names & synonyms
3-methyl-1,3-benzothiazol-3-ium697-66-5DTXSID40274728RefChem:280580DTXCID70197597CHEMBL415702SCHEMBL2271462SCHEMBL20572279SCHEMBL29496561
Database identifiers
- CAS
697-66-5- PubChem CID
- 22490
- DTXSID
DTXSID40274728- ChEMBL
CHEMBL415702- Nikkaji
- J1.656.719A、J221.616G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 32.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 126
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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