6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H8N2S — CID 786083

IUPAC6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C12H8N2S/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
InChIKeyXJUANYPYIQLJEC-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.28
Rot. Bonds1

About 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 786083) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID786083
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C12H8N2S/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
InChIKeyXJUANYPYIQLJEC-UHFFFAOYSA-N
XLogP3.28
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 786083) is 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1ccc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is XJUANYPYIQLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15).
What are the key properties of 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 212.28 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 786083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).