6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C8H6F2N2S — CID 842738

IUPAC6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)[nH]c(=S)c1C#N
InChIInChI=1S/C8H6F2N2S/c1-4-2-6(7(9)10)12-8(13)5(4)3-11/h2,7H,1H3,(H,12,13)
InChIKeyRQXKKFTWZSTHHQ-UHFFFAOYSA-N
MW200.21 g/mol
LogP2.86
Rot. Bonds1

About 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 842738) has the molecular formula C8H6F2N2S and a molecular weight of 200.21 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID842738
Molecular FormulaC8H6F2N2S
Molecular Weight200.21 g/mol
Exact Mass200.02
IUPAC Name6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)F)[nH]c(=S)c1C#N
InChIInChI=1S/C8H6F2N2S/c1-4-2-6(7(9)10)12-8(13)5(4)3-11/h2,7H,1H3,(H,12,13)
InChIKeyRQXKKFTWZSTHHQ-UHFFFAOYSA-N
XLogP2.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 52.86
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-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 842738) is 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(C(F)F)[nH]c(=S)c1C#N.
What is the InChIKey of 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is RQXKKFTWZSTHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2S/c1-4-2-6(7(9)10)12-8(13)5(4)3-11/h2,7H,1H3,(H,12,13).
What are the key properties of 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 200.21 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 842738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).