4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile

C13H9FN2S — CID 1488774

IUPAC4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C13H9FN2S/c1-17-13-12(8-15)11(6-7-16-13)9-2-4-10(14)5-3-9/h2-7H,1H3
InChIKeyMPYRWXUIVIJEKT-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.48
Rot. Bonds2

About 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile

4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 1488774) has the molecular formula C13H9FN2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID1488774
Molecular FormulaC13H9FN2S
Molecular Weight244.29 g/mol
Exact Mass244.05
IUPAC Name4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C13H9FN2S/c1-17-13-12(8-15)11(6-7-16-13)9-2-4-10(14)5-3-9/h2-7H,1H3
InChIKeyMPYRWXUIVIJEKT-UHFFFAOYSA-N
XLogP3.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile (CID 1488774) is 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile is CSc1nccc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is MPYRWXUIVIJEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2S/c1-17-13-12(8-15)11(6-7-16-13)9-2-4-10(14)5-3-9/h2-7H,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile?
4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 1488774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).