3-(Carboxymethyl)benzothiazolium
Basic information
- CAS
168264-63-9- Standard SMILES
O=C(O)C[n+]1csc2ccccc21- InChIKey
KIQXPRRNZKQBOR-UHFFFAOYSA-O- Molecular formula
- C9H8NO2S+
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.02757467
Names & identifiers
- Preferred name
- 3-(Carboxymethyl)benzothiazolium
- IUPAC
- 2-(1,3-benzothiazol-3-ium-3-yl)acetic acid
Names & synonyms
3-(Carboxymethyl)benzothiazoliumSCHEMBL6936085DTXSID701301860168264-63-93-(CARBOXYMETHYL)-1,3-BENZOTHIAZOL-3-IUM
Database identifiers
- CAS
168264-63-9- PubChem CID
- 4137053
- DTXSID
DTXSID701301860- Nikkaji
- J1.424.611H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 1
- Complexity
- 210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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