6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile

C11H14N2OS — CID 107072997

IUPAC6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCSCCCn1c(C)ccc(C#N)c1=O
InChIInChI=1S/C11H14N2OS/c1-9-4-5-10(8-12)11(14)13(9)6-3-7-15-2/h4-5H,3,6-7H2,1-2H3
InChIKeyUFSFBJADOUEJHZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.78
Rot. Bonds4

About 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile

6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 107072997) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile
PubChem CID107072997
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile
SMILESCSCCCn1c(C)ccc(C#N)c1=O
InChIInChI=1S/C11H14N2OS/c1-9-4-5-10(8-12)11(14)13(9)6-3-7-15-2/h4-5H,3,6-7H2,1-2H3
InChIKeyUFSFBJADOUEJHZ-UHFFFAOYSA-N
XLogP1.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.78
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 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile (CID 107072997) is 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile is CSCCCn1c(C)ccc(C#N)c1=O.
What is the InChIKey of 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is UFSFBJADOUEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-9-4-5-10(8-12)11(14)13(9)6-3-7-15-2/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile?
6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 222.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 107072997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).