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

C15H9F3N2OS — CID 88972871

IUPAC6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C=O)nc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)12-4-1-10(2-5-12)9-22-14-11(7-19)3-6-13(8-21)20-14/h1-6,8H,9H2
InChIKeySMOKTPABSAHPQW-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.08
Rot. Bonds4

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

6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 88972871) has the molecular formula C15H9F3N2OS and a molecular weight of 322.31 g/mol. Its IUPAC name is 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID88972871
Molecular FormulaC15H9F3N2OS
Molecular Weight322.31 g/mol
Exact Mass322.04
IUPAC Name6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(C=O)nc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H9F3N2OS/c16-15(17,18)12-4-1-10(2-5-12)9-22-14-11(7-19)3-6-13(8-21)20-14/h1-6,8H,9H2
InChIKeySMOKTPABSAHPQW-UHFFFAOYSA-N
XLogP4.08
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.08
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-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile (CID 88972871) is 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile is N#Cc1ccc(C=O)nc1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is SMOKTPABSAHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2OS/c16-15(17,18)12-4-1-10(2-5-12)9-22-14-11(7-19)3-6-13(8-21)20-14/h1-6,8H,9H2.
What are the key properties of 6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile?
6-formyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 322.31 g/mol, XLogP of 4.08, 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-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 88972871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).