2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C11H11N3S — CID 600890

IUPAC2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCC#N)n1
InChIInChI=1S/C11H11N3S/c1-8-6-9(2)14-11(10(8)7-13)15-5-3-4-12/h6H,3,5H2,1-2H3
InChIKeyOCTAFTIHVLFMKI-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.58
Rot. Bonds3

About 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 600890) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID600890
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCC#N)n1
InChIInChI=1S/C11H11N3S/c1-8-6-9(2)14-11(10(8)7-13)15-5-3-4-12/h6H,3,5H2,1-2H3
InChIKeyOCTAFTIHVLFMKI-UHFFFAOYSA-N
XLogP2.58
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 600890) is 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCC#N)n1.
What is the InChIKey of 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is OCTAFTIHVLFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-6-9(2)14-11(10(8)7-13)15-5-3-4-12/h6H,3,5H2,1-2H3.
What are the key properties of 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 217.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 600890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).