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

C13H13ClN2O2S — CID 16682319

IUPAC4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(SCCc2cc[nH+]cc2)cc1.[Cl-]
InChIInChI=1S/C13H12N2O2S.ClH/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;1H
InChIKeyOZXZVDDDMNACHH-UHFFFAOYSA-N
MW296.78 g/mol
LogP-0.25
Rot. Bonds5

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

4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride (PubChem CID 16682319) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride
PubChem CID16682319
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1ccc(SCCc2cc[nH+]cc2)cc1.[Cl-]
InChIInChI=1S/C13H12N2O2S.ClH/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;1H
InChIKeyOZXZVDDDMNACHH-UHFFFAOYSA-N
XLogP-0.25
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]pyridin-1-ium chloride?
The IUPAC name of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride (CID 16682319) is 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride.
What is the SMILES notation for 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride?
The canonical SMILES for 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride is O=[N+]([O-])c1ccc(SCCc2cc[nH+]cc2)cc1.[Cl-].
What is the InChIKey of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride?
The InChIKey is OZXZVDDDMNACHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.ClH/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;1H.
What are the key properties of 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride?
4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride has a molecular weight of 296.78 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)sulfanylethyl]pyridin-1-ium chloride is sourced from PubChem (CID 16682319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).