6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H7BrN2S — CID 63898865

IUPAC6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2Br)[nH]c1=S
InChIInChI=1S/C12H7BrN2S/c13-10-4-2-1-3-9(10)11-6-5-8(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKeyQFOHDOWKENZBNX-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.05
Rot. Bonds1

About 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63898865) has the molecular formula C12H7BrN2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63898865
Molecular FormulaC12H7BrN2S
Molecular Weight291.17 g/mol
Exact Mass289.95
IUPAC Name6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2Br)[nH]c1=S
InChIInChI=1S/C12H7BrN2S/c13-10-4-2-1-3-9(10)11-6-5-8(7-14)12(16)15-11/h1-6H,(H,15,16)
InChIKeyQFOHDOWKENZBNX-UHFFFAOYSA-N
XLogP4.05
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.05
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-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63898865) is 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1ccc(-c2ccccc2Br)[nH]c1=S.
What is the InChIKey of 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is QFOHDOWKENZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2S/c13-10-4-2-1-3-9(10)11-6-5-8(7-14)12(16)15-11/h1-6H,(H,15,16).
What are the key properties of 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 291.17 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63898865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).