6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H6F2N2S — CID 63896257

IUPAC6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(F)c(F)c2)[nH]c1=S
InChIInChI=1S/C12H6F2N2S/c13-9-3-1-7(5-10(9)14)11-4-2-8(6-15)12(17)16-11/h1-5H,(H,16,17)
InChIKeyOFWGQWRHZRBYGK-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.56
Rot. Bonds1

About 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63896257) has the molecular formula C12H6F2N2S and a molecular weight of 248.26 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63896257
Molecular FormulaC12H6F2N2S
Molecular Weight248.26 g/mol
Exact Mass248.02
IUPAC Name6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(F)c(F)c2)[nH]c1=S
InChIInChI=1S/C12H6F2N2S/c13-9-3-1-7(5-10(9)14)11-4-2-8(6-15)12(17)16-11/h1-5H,(H,16,17)
InChIKeyOFWGQWRHZRBYGK-UHFFFAOYSA-N
XLogP3.56
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.56
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-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63896257) is 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc(F)c(F)c2)[nH]c1=S.
What is the InChIKey of 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is OFWGQWRHZRBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2S/c13-9-3-1-7(5-10(9)14)11-4-2-8(6-15)12(17)16-11/h1-5H,(H,16,17).
What are the key properties of 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 248.26 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63896257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).