ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate

C11H12N2O2S — CID 2745170

IUPACethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)nc1C
InChIInChI=1S/C11H12N2O2S/c1-4-15-11(14)9-5-8(6-12)10(16-3)13-7(9)2/h5H,4H2,1-3H3
InChIKeyQIPQZNAEXRSZTC-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.16
Rot. Bonds3

About ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate (PubChem CID 2745170) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
PubChem CID2745170
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SC)nc1C
InChIInChI=1S/C11H12N2O2S/c1-4-15-11(14)9-5-8(6-12)10(16-3)13-7(9)2/h5H,4H2,1-3H3
InChIKeyQIPQZNAEXRSZTC-UHFFFAOYSA-N
XLogP2.16
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate (CID 2745170) is ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SC)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate?
The InChIKey is QIPQZNAEXRSZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-4-15-11(14)9-5-8(6-12)10(16-3)13-7(9)2/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2745170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).