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

C13H7F3N2S — CID 670418

IUPAC6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKeyHZBJUXYKUJPFFA-UHFFFAOYSA-N
MW280.27 g/mol
LogP4.30
Rot. Bonds1

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

6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 670418) has the molecular formula C13H7F3N2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID670418
Molecular FormulaC13H7F3N2S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChIKeyHZBJUXYKUJPFFA-UHFFFAOYSA-N
XLogP4.30
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 54.30
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-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 670418) is 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is HZBJUXYKUJPFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19).
What are the key properties of 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 280.27 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).