ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate

C13H12N2O2S — CID 2726218

IUPACethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate
SMILESC#CCSc1nc(C)cc(C(=O)OCC)c1C#N
InChIInChI=1S/C13H12N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h1,7H,5-6H2,2-3H3
InChIKeySFVBDRXPTIYGLR-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate (PubChem CID 2726218) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate
PubChem CID2726218
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Nameethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate
SMILESC#CCSc1nc(C)cc(C(=O)OCC)c1C#N
InChIInChI=1S/C13H12N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h1,7H,5-6H2,2-3H3
InChIKeySFVBDRXPTIYGLR-UHFFFAOYSA-N
XLogP2.16
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate (CID 2726218) is ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate is C#CCSc1nc(C)cc(C(=O)OCC)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate?
The InChIKey is SFVBDRXPTIYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h1,7H,5-6H2,2-3H3.
What are the key properties of ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate has a molecular weight of 260.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-prop-2-ynylsulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2726218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).