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

C13H6ClF3N2S — CID 4178214

IUPAC4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)9-5-11(13(15,16)17)19-12(20)10(9)6-18/h1-5H,(H,19,20)
InChIKeyXDYSGVMKSRFHCD-UHFFFAOYSA-N
MW314.72 g/mol
LogP4.96
Rot. Bonds1

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

4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 4178214) has the molecular formula C13H6ClF3N2S and a molecular weight of 314.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID4178214
Molecular FormulaC13H6ClF3N2S
Molecular Weight314.72 g/mol
Exact Mass313.99
IUPAC Name4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)[nH]c1=S
InChIInChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)9-5-11(13(15,16)17)19-12(20)10(9)6-18/h1-5H,(H,19,20)
InChIKeyXDYSGVMKSRFHCD-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 4178214) is 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(C(F)(F)F)[nH]c1=S.
What is the InChIKey of 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is XDYSGVMKSRFHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2S/c14-8-3-1-7(2-4-8)9-5-11(13(15,16)17)19-12(20)10(9)6-18/h1-5H,(H,19,20).
What are the key properties of 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
4-(4-chlorophenyl)-2-sulfanylidene-6-(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 4-(4-chlorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 4178214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).