2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile

C11H11N3O2S — CID 2745233

IUPAC2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC#N)n1
InChIInChI=1S/C11H11N3O2S/c1-15-11(16-2)9-4-3-8(7-13)10(14-9)17-6-5-12/h3-4,11H,6H2,1-2H3
InChIKeySXVJWAODGBWVHP-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.86
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile (PubChem CID 2745233) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile
PubChem CID2745233
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile
SMILESCOC(OC)c1ccc(C#N)c(SCC#N)n1
InChIInChI=1S/C11H11N3O2S/c1-15-11(16-2)9-4-3-8(7-13)10(14-9)17-6-5-12/h3-4,11H,6H2,1-2H3
InChIKeySXVJWAODGBWVHP-UHFFFAOYSA-N
XLogP1.86
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile (CID 2745233) is 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile is COC(OC)c1ccc(C#N)c(SCC#N)n1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile?
The InChIKey is SXVJWAODGBWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-15-11(16-2)9-4-3-8(7-13)10(14-9)17-6-5-12/h3-4,11H,6H2,1-2H3.
What are the key properties of 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile has a molecular weight of 249.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-6-(dimethoxymethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2745233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).