1-Methyl-2-(methylthio)quinolinium

HCID 759441

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Basic information

CAS: 55514-12-0
Standard SMILES: CSc1ccc2ccccc2[n+]1C
InChIKey: WSGTYHLPPULYTK-UHFFFAOYSA-N
Molecular formula: C11H12NS+
Average molar mass: 190.29 g/mol
Monoisotopic mass: 190.06904556

Names & identifiers

Preferred name: 1-Methyl-2-(methylthio)quinolinium
IUPAC: 1-methyl-2-methylsulfanylquinolin-1-ium

Names & synonyms

1-methyl-2-(methylthio)quinolinium1-METHYL-2-(METHYLSULFANYL)QUINOLIN-1-IUM1-methyl-2-methylthioquinolineSCHEMBL6206493CHEMBL1197994DTXSID901296142STK829689AKOS0015847501-methyl-2-(methylsulfanyl)quinolinium55514-12-0ST510658661-methyl-2-(methylsulfanyl)quinolin-1-ium--4-methylbenzene-1-sulfonate (1/1)

Database identifiers

CAS: 55514-12-0
PubChem CID: 759441
DTXSID: DTXSID901296142
ChEMBL: CHEMBL1197994
Nikkaji: J1.657.843F

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 29.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 1
Complexity: 171

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