2-benzylsulfanyl-6-formylpyridine-3-carbonitrile

C14H10N2OS — CID 88972866

IUPAC2-benzylsulfanyl-6-formylpyridine-3-carbonitrile
SMILESN#Cc1ccc(C=O)nc1SCc1ccccc1
InChIInChI=1S/C14H10N2OS/c15-8-12-6-7-13(9-17)16-14(12)18-10-11-4-2-1-3-5-11/h1-7,9H,10H2
InChIKeyJFLOBSRMBAHXSA-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.06
Rot. Bonds4

About 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile

2-benzylsulfanyl-6-formylpyridine-3-carbonitrile (PubChem CID 88972866) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-formylpyridine-3-carbonitrile
PubChem CID88972866
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name2-benzylsulfanyl-6-formylpyridine-3-carbonitrile
SMILESN#Cc1ccc(C=O)nc1SCc1ccccc1
InChIInChI=1S/C14H10N2OS/c15-8-12-6-7-13(9-17)16-14(12)18-10-11-4-2-1-3-5-11/h1-7,9H,10H2
InChIKeyJFLOBSRMBAHXSA-UHFFFAOYSA-N
XLogP3.06
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.06
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 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile (CID 88972866) is 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile is N#Cc1ccc(C=O)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile?
The InChIKey is JFLOBSRMBAHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c15-8-12-6-7-13(9-17)16-14(12)18-10-11-4-2-1-3-5-11/h1-7,9H,10H2.
What are the key properties of 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile?
2-benzylsulfanyl-6-formylpyridine-3-carbonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-formylpyridine-3-carbonitrile is sourced from PubChem (CID 88972866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).