Basic information
- Standard SMILES
CSc1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O- InChIKey
QGMHZUWTZJNKBG-UHFFFAOYSA-O- Molecular formula
- C11H13ClNO3S3+
- Average molar mass
- 338.9 g/mol
Names & identifiers
- Preferred name
- 3-[5-Chloro-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate
- IUPAC
- 3-(5-chloro-2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Names & synonyms
SCHEMBL9156872QGMHZUWTZJNKBG-UHFFFAOYSA-O2-methylthio-5-chloro-3-(3'-sulfopropyl)benzothiazolium3-[5-chloro-2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate
Database identifiers
- PubChem CID
- 4383736
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 1
- Complexity
- 400
Related reactions
1 records
Compound notes
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