Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate

C13H14N2O2S — CID 2726219

IUPACethyl 3-cyano-6-methyl-2-prop-2-enylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C(=NC(=C1)C)SCC=C)C#N
InChIInChI=1S/C13H14N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyFXUMEMODMUDOSN-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.70
Rot. Bonds6

About Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate

Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate (PubChem CID 2726219) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-prop-2-enylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound NameEthyl 2-(allylthio)-3-cyano-6-methylisonicotinate
PubChem CID2726219
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 3-cyano-6-methyl-2-prop-2-enylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C(=NC(=C1)C)SCC=C)C#N
InChIInChI=1S/C13H14N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyFXUMEMODMUDOSN-UHFFFAOYSA-N
XLogP2.70
TPSA88.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate?
The IUPAC name of Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate (CID 2726219) is ethyl 3-cyano-6-methyl-2-prop-2-enylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate?
The canonical SMILES for Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate is CCOC(=O)C1=C(C(=NC(=C1)C)SCC=C)C#N.
What is the InChIKey of Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate?
The InChIKey is FXUMEMODMUDOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate?
Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate has a molecular weight of 262.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate is sourced from PubChem (CID 2726219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).