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

C11H11F3N2S — CID 1414478

IUPAC6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C11H11F3N2S/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)
InChIKeyVDXISBWHJGJYKM-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.93
Rot. Bonds

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

6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 1414478) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID1414478
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C11H11F3N2S/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)
InChIKeyVDXISBWHJGJYKM-UHFFFAOYSA-N
XLogP3.93
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.93
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-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 1414478) is 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1.
What is the InChIKey of 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is VDXISBWHJGJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17).
What are the key properties of 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 260.28 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 1414478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).