5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile

C12H7FN2OS — CID 135187771

IUPAC5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)c(F)c1-c1ccccc1
InChIInChI=1S/C12H7FN2OS/c13-10-9(7-4-2-1-3-5-7)8(6-14)12(17)15-11(10)16/h1-5H,(H2,15,16,17)
InChIKeyGZUJKWAEAOGJGC-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.34
Rot. Bonds1

About 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile

5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 135187771) has the molecular formula C12H7FN2OS and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile
PubChem CID135187771
Molecular FormulaC12H7FN2OS
Molecular Weight246.27 g/mol
Exact Mass246.03
IUPAC Name5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(S)[nH]c(=O)c(F)c1-c1ccccc1
InChIInChI=1S/C12H7FN2OS/c13-10-9(7-4-2-1-3-5-7)8(6-14)12(17)15-11(10)16/h1-5H,(H2,15,16,17)
InChIKeyGZUJKWAEAOGJGC-UHFFFAOYSA-N
XLogP2.34
TPSA56.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile (CID 135187771) is 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile is N#Cc1c(S)[nH]c(=O)c(F)c1-c1ccccc1.
What is the InChIKey of 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is GZUJKWAEAOGJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2OS/c13-10-9(7-4-2-1-3-5-7)8(6-14)12(17)15-11(10)16/h1-5H,(H2,15,16,17).
What are the key properties of 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile?
5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-oxo-4-phenyl-2-sulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 135187771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).