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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
bis(2-(2-ethenylpyridin-1-ium-1-yl)ethanol);sulfate
CID 160875299
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
2-ethenyl-1-prop-2-enylpyridin-1-ium chloride
CID 67067148
4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 87598434
2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
CID 100917341
4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91481764
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
3-[2-[2-[2-[2-[1-(3-sulfonatopropyl)pyridin-1-ium-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 139533778

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).