2-Methyl-1-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}pyridin-1-ium iodide
Basic information
- CAS
6278-58-6- Standard SMILES
CSc1ccc(C(=O)C[n+]2ccccc2C)cc1.[I-]- InChIKey
LUSDBZLRTBOABP-UHFFFAOYSA-M- Molecular formula
- C15H16INOS
- Average molar mass
- 385.3 g/mol
- Monoisotopic mass
- 384.99973
Names & identifiers
- Preferred name
- 2-Methyl-1-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}pyridin-1-ium iodide
- IUPAC
- 2-(2-methylpyridin-1-ium-1-yl)-1-(4-methylsulfanylphenyl)ethanone iodide
Names & synonyms
6278-58-6DTXSID50636919NSC34733NSC-347332-Methyl-1-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}pyridin-1-ium iodide
Database identifiers
- CAS
6278-58-6- PubChem CID
- 24184530
- DTXSID
DTXSID50636919
Properties
Computed structural properties
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 274
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Compound notes
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