6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile

C15H14N3OS+ — CID 2325796

IUPAC6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N
InChIInChI=1S/C15H14N3OS/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18/h3-8H,10H2,1-2H3/q+1
InChIKeyZGEMYBUIKZJSRN-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.15
Rot. Bonds4

About 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile

6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile (PubChem CID 2325796) has the molecular formula C15H14N3OS+ and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile
PubChem CID2325796
Molecular FormulaC15H14N3OS+
Molecular Weight284.36 g/mol
Exact Mass284.09
IUPAC Name6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N
InChIInChI=1S/C15H14N3OS/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18/h3-8H,10H2,1-2H3/q+1
InChIKeyZGEMYBUIKZJSRN-UHFFFAOYSA-N
XLogP2.15
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile (CID 2325796) is 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile is CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N.
What is the InChIKey of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile?
The InChIKey is ZGEMYBUIKZJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N3OS/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18/h3-8H,10H2,1-2H3/q+1.
What are the key properties of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile?
6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2325796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).