3-(trifluoromethyl)-1H-pyridine-2-thione

C6H4F3NS — CID 2759526

IUPAC3-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1ccc[nH]c1=S
InChIInChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
InChIKeyACGSRAAAQJSWLC-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.76
Rot. Bonds

About 3-(trifluoromethyl)-1H-pyridine-2-thione

3-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 2759526) has the molecular formula C6H4F3NS and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID2759526
Molecular FormulaC6H4F3NS
Molecular Weight179.17 g/mol
Exact Mass179.00
IUPAC Name3-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1ccc[nH]c1=S
InChIInChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
InChIKeyACGSRAAAQJSWLC-UHFFFAOYSA-N
XLogP2.76
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-(trifluoromethyl)-1H-pyridine-2-thione (CID 2759526) is 3-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-(trifluoromethyl)-1H-pyridine-2-thione is FC(F)(F)c1ccc[nH]c1=S.
What is the InChIKey of 3-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is ACGSRAAAQJSWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NS/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11).
What are the key properties of 3-(trifluoromethyl)-1H-pyridine-2-thione?
3-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 179.17 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 2759526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).