3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile

C13H10N2S — CID 1476752

IUPAC3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile
SMILESCc1ccc(Sc2cnccc2C#N)cc1
InChIInChI=1S/C13H10N2S/c1-10-2-4-12(5-3-10)16-13-9-15-7-6-11(13)8-14/h2-7,9H,1H3
InChIKeyNHJKCZAXAOWLRT-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.41
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile

3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile (PubChem CID 1476752) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile
PubChem CID1476752
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile
SMILESCc1ccc(Sc2cnccc2C#N)cc1
InChIInChI=1S/C13H10N2S/c1-10-2-4-12(5-3-10)16-13-9-15-7-6-11(13)8-14/h2-7,9H,1H3
InChIKeyNHJKCZAXAOWLRT-UHFFFAOYSA-N
XLogP3.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile (CID 1476752) is 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile is Cc1ccc(Sc2cnccc2C#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile?
The InChIKey is NHJKCZAXAOWLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-10-2-4-12(5-3-10)16-13-9-15-7-6-11(13)8-14/h2-7,9H,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile?
3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 1476752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).