4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H9FN2S — CID 13297330

IUPAC4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(F)c2)c(C#N)c(=S)[nH]1
InChIInChI=1S/C13H9FN2S/c1-8-5-11(12(7-15)13(17)16-8)9-3-2-4-10(14)6-9/h2-6H,1H3,(H,16,17)
InChIKeyBYXXSHMAIZFTRS-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.73
Rot. Bonds1

About 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 13297330) has the molecular formula C13H9FN2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID13297330
Molecular FormulaC13H9FN2S
Molecular Weight244.29 g/mol
Exact Mass244.05
IUPAC Name4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(F)c2)c(C#N)c(=S)[nH]1
InChIInChI=1S/C13H9FN2S/c1-8-5-11(12(7-15)13(17)16-8)9-3-2-4-10(14)6-9/h2-6H,1H3,(H,16,17)
InChIKeyBYXXSHMAIZFTRS-UHFFFAOYSA-N
XLogP3.73
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 13297330) is 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(-c2cccc(F)c2)c(C#N)c(=S)[nH]1.
What is the InChIKey of 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is BYXXSHMAIZFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2S/c1-8-5-11(12(7-15)13(17)16-8)9-3-2-4-10(14)6-9/h2-6H,1H3,(H,16,17).
What are the key properties of 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 13297330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).