3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane

C11H16NO2S+ — CID 58100795

IUPAC3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=Cc1cccc[n+]1CCCS(=C)(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-11-7-4-5-8-12(11)9-6-10-15(2,13)14/h3-5,7-8H,1-2,6,9-10H2/p+1
InChIKeyLGGGIRZTNQZEQD-UHFFFAOYSA-O
MW226.32 g/mol
LogP1.20
Rot. Bonds5

About 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane

3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane (PubChem CID 58100795) has the molecular formula C11H16NO2S+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
PubChem CID58100795
Molecular FormulaC11H16NO2S+
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane
SMILESC=Cc1cccc[n+]1CCCS(=C)(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-11-7-4-5-8-12(11)9-6-10-15(2,13)14/h3-5,7-8H,1-2,6,9-10H2/p+1
InChIKeyLGGGIRZTNQZEQD-UHFFFAOYSA-O
XLogP1.20
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane?
The IUPAC name of 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane (CID 58100795) is 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane?
The canonical SMILES for 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane is C=Cc1cccc[n+]1CCCS(=C)(=O)O.
What is the InChIKey of 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane?
The InChIKey is LGGGIRZTNQZEQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO2S/c1-3-11-7-4-5-8-12(11)9-6-10-15(2,13)14/h3-5,7-8H,1-2,6,9-10H2/p+1.
What are the key properties of 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane?
3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane has a molecular weight of 226.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenylpyridin-1-ium-1-yl)propyl-hydroxy-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 58100795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).