2-[2-(4-nitrophenyl)sulfanylethyl]pyridine

C13H12N2O2S — CID 815206

IUPAC2-[2-(4-nitrophenyl)sulfanylethyl]pyridine
SMILESO=[N+]([O-])c1ccc(SCCc2ccccn2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-4-6-13(7-5-12)18-10-8-11-3-1-2-9-14-11/h1-7,9H,8,10H2
InChIKeyRILMBHWFNQLEJB-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine

2-[2-(4-nitrophenyl)sulfanylethyl]pyridine (PubChem CID 815206) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)sulfanylethyl]pyridine
PubChem CID815206
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[2-(4-nitrophenyl)sulfanylethyl]pyridine
SMILESO=[N+]([O-])c1ccc(SCCc2ccccn2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-4-6-13(7-5-12)18-10-8-11-3-1-2-9-14-11/h1-7,9H,8,10H2
InChIKeyRILMBHWFNQLEJB-UHFFFAOYSA-N
XLogP3.32
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.32
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'}

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Related Compounds

2-[(4-Nitrobenzyl)sulfanyl]pyridine
CID 677063
4-(((Pyridin-3-yl)methyl)sulfanyl)aniline
CID 3642065
2-(Benzylthio)-3-nitropyridine
CID 507300
5-Nitro-2-pyridin-2-ylsulfanylpyridine
CID 2801413
Pyridine, 4-[2-[(4-nitrophenyl)thio]ethyl]-
CID 761518
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
Phenyl 2-pyridylmethyl sulfone
CID 3321062
5-Nitro-2-(phenylsulfonyl)pyridine
CID 1477595
2-[(3-Nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 2092437
4-[2-(4-Nitro-phenylsulfanyl)-ethyl]-pyridinium
CID 16682319
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The IUPAC name of 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine (CID 815206) is 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine.
What is the SMILES notation for 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The canonical SMILES for 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine is O=[N+]([O-])c1ccc(SCCc2ccccn2)cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The InChIKey is RILMBHWFNQLEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)12-4-6-13(7-5-12)18-10-8-11-3-1-2-9-14-11/h1-7,9H,8,10H2.
What are the key properties of 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
2-[2-(4-nitrophenyl)sulfanylethyl]pyridine has a molecular weight of 260.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)sulfanylethyl]pyridine is sourced from PubChem (CID 815206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).