6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C13H6ClF3N2S — CID 43831062

IUPAC6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20)
InChIKeyIQXXPZSOGBNMEY-UHFFFAOYSA-N
MW314.72 g/mol
LogP4.96
Rot. Bonds1

About 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 43831062) has the molecular formula C13H6ClF3N2S and a molecular weight of 314.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID43831062
Molecular FormulaC13H6ClF3N2S
Molecular Weight314.72 g/mol
Exact Mass313.99
IUPAC Name6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)[nH]c1=S
InChIInChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20)
InChIKeyIQXXPZSOGBNMEY-UHFFFAOYSA-N
XLogP4.96
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 54.96
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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Related Compounds

6-(4-chlorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1477185
5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-1H-pyrrole
CID 19103181
2-oxo-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 53256598
6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1474393
4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 53337836
6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 43831067
4-tert-butyl-6-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile;ethane
CID 142311064
6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5187615
6-(furan-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile;4-methylmorpholine
CID 16644563
4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 18524281
4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 14202772
2-(4-chlorophenyl)-4,5-bis(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 11024245

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 43831062) is 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)[nH]c1=S.
What is the InChIKey of 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is IQXXPZSOGBNMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20).
What are the key properties of 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 314.72 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 43831062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).