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

C8H4F4N2S — CID 19576817

IUPAC4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)cc(C(F)F)[nH]c1=S
InChIInChI=1S/C8H4F4N2S/c9-6(10)3-1-5(7(11)12)14-8(15)4(3)2-13/h1,6-7H,(H,14,15)
InChIKeyCETDYEUSCWNRIF-UHFFFAOYSA-N
MW236.19 g/mol
LogP3.49
Rot. Bonds2

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

4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 19576817) has the molecular formula C8H4F4N2S and a molecular weight of 236.19 g/mol. Its IUPAC name is 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID19576817
Molecular FormulaC8H4F4N2S
Molecular Weight236.19 g/mol
Exact Mass236.00
IUPAC Name4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)cc(C(F)F)[nH]c1=S
InChIInChI=1S/C8H4F4N2S/c9-6(10)3-1-5(7(11)12)14-8(15)4(3)2-13/h1,6-7H,(H,14,15)
InChIKeyCETDYEUSCWNRIF-UHFFFAOYSA-N
XLogP3.49
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 53.49
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'}

Analyze 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 19576817) is 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)F)cc(C(F)F)[nH]c1=S.
What is the InChIKey of 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is CETDYEUSCWNRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4N2S/c9-6(10)3-1-5(7(11)12)14-8(15)4(3)2-13/h1,6-7H,(H,14,15).
What are the key properties of 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 236.19 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(difluoromethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).