5-methyl-2-pyridin-2-ylsulfanylbenzonitrile

C13H10N2S — CID 107930929

IUPAC5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
SMILESCc1ccc(Sc2ccccn2)c(C#N)c1
InChIInChI=1S/C13H10N2S/c1-10-5-6-12(11(8-10)9-14)16-13-4-2-3-7-15-13/h2-8H,1H3
InChIKeyKXKMEIILLMLHCG-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.41
Rot. Bonds2

About 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile

5-methyl-2-pyridin-2-ylsulfanylbenzonitrile (PubChem CID 107930929) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
PubChem CID107930929
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name5-methyl-2-pyridin-2-ylsulfanylbenzonitrile
SMILESCc1ccc(Sc2ccccn2)c(C#N)c1
InChIInChI=1S/C13H10N2S/c1-10-5-6-12(11(8-10)9-14)16-13-4-2-3-7-15-13/h2-8H,1H3
InChIKeyKXKMEIILLMLHCG-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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Related Compounds

3-methyl-4-pyridin-2-ylsulfanylbenzonitrile
CID 60928811
2-[(3-chloro-2-pyridinyl)sulfanyl]-5-methylbenzonitrile
CID 107930995
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-methylbenzonitrile
CID 114017353
4-methyl-2-pyridin-2-ylsulfanylpyridine
CID 91863117
2-(3,4-dichlorophenyl)sulfanyl-5-methylbenzonitrile
CID 114017358
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
5-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 107930967
3-pyridin-2-ylsulfanylpyridazine-4-carbonitrile
CID 80514292
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The IUPAC name of 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile (CID 107930929) is 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The canonical SMILES for 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile is Cc1ccc(Sc2ccccn2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
The InChIKey is KXKMEIILLMLHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-10-5-6-12(11(8-10)9-14)16-13-4-2-3-7-15-13/h2-8H,1H3.
What are the key properties of 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile?
5-methyl-2-pyridin-2-ylsulfanylbenzonitrile 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 5-methyl-2-pyridin-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 107930929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).