2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone

C21H19N2O3S+ — CID 2276231

IUPAC2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1CCSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H19N2O3S/c24-21(17-6-2-1-3-7-17)16-22-14-5-4-8-18(22)13-15-27-20-11-9-19(10-12-20)23(25)26/h1-12,14H,13,15-16H2/q+1
InChIKeyKNPWMNNTRNNTBE-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.10
Rot. Bonds8

About 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone

2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 2276231) has the molecular formula C21H19N2O3S+ and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID2276231
Molecular FormulaC21H19N2O3S+
Molecular Weight379.46 g/mol
Exact Mass379.11
IUPAC Name2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccccc1CCSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H19N2O3S/c24-21(17-6-2-1-3-7-17)16-22-14-5-4-8-18(22)13-15-27-20-11-9-19(10-12-20)23(25)26/h1-12,14H,13,15-16H2/q+1
InChIKeyKNPWMNNTRNNTBE-UHFFFAOYSA-N
XLogP4.10
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone 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

2-[(1-Oxido-2-pyridin-1-iumyl)thio]-1-(4-phenylphenyl)ethanone
CID 2375394
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2453287
5-[2-(4-tert-Butyl-benzenesulfonyl)-ethyl]-2-methyl-1-(2-oxo-2-phenyl-ethyl)-pyridinium
CID 2827167
2-Methyl-1-(2-oxo-2-phenylethyl)-5-[2-(phenylthio)ethyl]pyridinium bromide
CID 2894365
1-(4-Nitrophenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylethanone
CID 7207482
1-(4-Nitrophenyl)-2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)ethanone
CID 7207483
2-[4-[2-(4-Methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 2255904
4-{2-[(4-Fluorophenyl)thio]ethyl}-1-(2-oxo-2-phenylethyl)pyridinium
CID 1679104
4-{2-[(4-Fluorophenyl)thio]ethyl}-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2827177
5-{2-[(4-Tert-butylphenyl)thio]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2893991
2-[2-(4-tert-Butyl-2,6-dimethyl-phenylsulfanyl)-ethyl]-1-[2-(4-nitro-phenyl)-2-oxo-ethyl]-pyridinium
CID 16682083
1-(3-Nitro-4-pyridin-4-ylsulfanylphenyl)ethanone
CID 80053866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone (CID 2276231) is 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccccc1CCSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is KNPWMNNTRNNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O3S/c24-21(17-6-2-1-3-7-17)16-22-14-5-4-8-18(22)13-15-27-20-11-9-19(10-12-20)23(25)26/h1-12,14H,13,15-16H2/q+1.
What are the key properties of 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone?
2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 379.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 2276231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).