1-ETHYL-4-(PHENYLTHIO)PYRIDINIUM IODIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10886615

Structure

InChI Key KDAYPDWBPIWATK-UHFFFAOYSA-M
Smiles [I-].S(C=1C=CC=CC1)C2=CC=[N+](C=C2)CC
InChI
InChI=1/C13H14NS.HI/c1-2-14-10-8-13(9-11-14)15-12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14NS
Molecular Weight 342.99
AlogP 0.19
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 4.93
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 63512-52-7
NORMAN SUSDAT
PubChem 113311
CONTENTS