6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C15H12N2OS — CID 88972919

IUPAC6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(CSc2nc(C=O)ccc2C#N)cc1
InChIInChI=1S/C15H12N2OS/c1-11-2-4-12(5-3-11)10-19-15-13(8-16)6-7-14(9-18)17-15/h2-7,9H,10H2,1H3
InChIKeyHELGCZHNFCZCSI-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.37
Rot. Bonds4

About 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 88972919) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID88972919
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(CSc2nc(C=O)ccc2C#N)cc1
InChIInChI=1S/C15H12N2OS/c1-11-2-4-12(5-3-11)10-19-15-13(8-16)6-7-14(9-18)17-15/h2-7,9H,10H2,1H3
InChIKeyHELGCZHNFCZCSI-UHFFFAOYSA-N
XLogP3.37
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 88972919) is 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1ccc(CSc2nc(C=O)ccc2C#N)cc1.
What is the InChIKey of 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is HELGCZHNFCZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-11-2-4-12(5-3-11)10-19-15-13(8-16)6-7-14(9-18)17-15/h2-7,9H,10H2,1H3.
What are the key properties of 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 88972919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).