6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile

C11H14N2O3S — CID 18711509

IUPAC6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCc1nc(SC)c(C#N)cc1COOC
InChIInChI=1S/C11H14N2O3S/c1-14-7-10-9(6-16-15-2)4-8(5-12)11(13-10)17-3/h4H,6-7H2,1-3H3
InChIKeyCJJJZCJDTNMBHK-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.90
Rot. Bonds6

About 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile

6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 18711509) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID18711509
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile
SMILESCOCc1nc(SC)c(C#N)cc1COOC
InChIInChI=1S/C11H14N2O3S/c1-14-7-10-9(6-16-15-2)4-8(5-12)11(13-10)17-3/h4H,6-7H2,1-3H3
InChIKeyCJJJZCJDTNMBHK-UHFFFAOYSA-N
XLogP1.90
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile (CID 18711509) is 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile is COCc1nc(SC)c(C#N)cc1COOC.
What is the InChIKey of 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is CJJJZCJDTNMBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-14-7-10-9(6-16-15-2)4-8(5-12)11(13-10)17-3/h4H,6-7H2,1-3H3.
What are the key properties of 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile?
6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 254.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-5-(methylperoxymethyl)-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 18711509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).