1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium

C13H13NOS — CID 4071098

IUPAC1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium
SMILESCC(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C13H13NOS/c1-11(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)15/h2-11H,1H3
InChIKeyQSVIPYGDCKFOHI-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.17
Rot. Bonds3

About 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium

1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium (PubChem CID 4071098) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium
PubChem CID4071098
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium
SMILESCC(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C13H13NOS/c1-11(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)15/h2-11H,1H3
InChIKeyQSVIPYGDCKFOHI-UHFFFAOYSA-N
XLogP3.17
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium?
The IUPAC name of 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium (CID 4071098) is 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium.
What is the SMILES notation for 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium?
The canonical SMILES for 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium is CC(Sc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium?
The InChIKey is QSVIPYGDCKFOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-11(12-7-3-2-4-8-12)16-13-9-5-6-10-14(13)15/h2-11H,1H3.
What are the key properties of 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium?
1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium has a molecular weight of 231.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium is sourced from PubChem (CID 4071098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).