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

C13H12N2O2S — CID 761518

IUPAC4-[2-(4-nitrophenyl)sulfanylethyl]pyridine
SMILESO=[N+]([O-])c1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-1-3-13(4-2-12)18-10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2
InChIKeyKRYDNUGQCOQTPL-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.32
Rot. Bonds5

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

4-[2-(4-nitrophenyl)sulfanylethyl]pyridine (PubChem CID 761518) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)sulfanylethyl]pyridine
PubChem CID761518
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-[2-(4-nitrophenyl)sulfanylethyl]pyridine
SMILESO=[N+]([O-])c1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)12-1-3-13(4-2-12)18-10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2
InChIKeyKRYDNUGQCOQTPL-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The IUPAC name of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine (CID 761518) is 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine.
What is the SMILES notation for 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The canonical SMILES for 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine is O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
The InChIKey is KRYDNUGQCOQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)12-1-3-13(4-2-12)18-10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2.
What are the key properties of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine?
4-[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 4-[2-(4-nitrophenyl)sulfanylethyl]pyridine is sourced from PubChem (CID 761518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).