6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C15H11F3N2O2S — CID 43831067

IUPAC6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1
InChIInChI=1S/C15H11F3N2O2S/c1-21-8-3-4-13(22-2)9(5-8)12-6-11(15(16,17)18)10(7-19)14(23)20-12/h3-6H,1-2H3,(H,20,23)
InChIKeyRFNWGXLXLUAZMD-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.32
Rot. Bonds3

About 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 43831067) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID43831067
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1
InChIInChI=1S/C15H11F3N2O2S/c1-21-8-3-4-13(22-2)9(5-8)12-6-11(15(16,17)18)10(7-19)14(23)20-12/h3-6H,1-2H3,(H,20,23)
InChIKeyRFNWGXLXLUAZMD-UHFFFAOYSA-N
XLogP4.32
TPSA58.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 43831067) is 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is COc1ccc(OC)c(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is RFNWGXLXLUAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c1-21-8-3-4-13(22-2)9(5-8)12-6-11(15(16,17)18)10(7-19)14(23)20-12/h3-6H,1-2H3,(H,20,23).
What are the key properties of 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 340.33 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 43831067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).