4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile

C13H11N3S — CID 2726036

IUPAC4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccccn2)n1
InChIInChI=1S/C13H11N3S/c1-9-7-10(2)16-13(11(9)8-14)17-12-5-3-4-6-15-12/h3-7H,1-2H3
InChIKeySQZMZIOTFRTHNG-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.12
Rot. Bonds2

About 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile (PubChem CID 2726036) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile
PubChem CID2726036
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ccccn2)n1
InChIInChI=1S/C13H11N3S/c1-9-7-10(2)16-13(11(9)8-14)17-12-5-3-4-6-15-12/h3-7H,1-2H3
InChIKeySQZMZIOTFRTHNG-UHFFFAOYSA-N
XLogP3.12
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile (CID 2726036) is 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2ccccn2)n1.
What is the InChIKey of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile?
The InChIKey is SQZMZIOTFRTHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-9-7-10(2)16-13(11(9)8-14)17-12-5-3-4-6-15-12/h3-7H,1-2H3.
What are the key properties of 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-pyridin-2-ylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2726036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).