3-(pyridin-2-ylsulfanylmethyl)benzonitrile

C13H10N2S — CID 2819343

IUPAC3-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C13H10N2S/c14-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-15-13/h1-8H,10H2
InChIKeyPDIMGRBOQPDCLW-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.25
Rot. Bonds3

About 3-(pyridin-2-ylsulfanylmethyl)benzonitrile

3-(pyridin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 2819343) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(pyridin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(pyridin-2-ylsulfanylmethyl)benzonitrile
PubChem CID2819343
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name3-(pyridin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C13H10N2S/c14-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-15-13/h1-8H,10H2
InChIKeyPDIMGRBOQPDCLW-UHFFFAOYSA-N
XLogP3.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 54975111
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
3-pyridin-2-ylsulfanylbenzonitrile
CID 102335720
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
CID 60541501
3-(phosphanylmethyl)benzonitrile
CID 143041927

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)benzonitrile (CID 2819343) is 3-(pyridin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(pyridin-2-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 3-(pyridin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is PDIMGRBOQPDCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-15-13/h1-8H,10H2.
What are the key properties of 3-(pyridin-2-ylsulfanylmethyl)benzonitrile?
3-(pyridin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 2819343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).