4,5-bis(trifluoromethyl)-1H-pyridine-2-thione

C7H3F6NS — CID 131845687

IUPAC4,5-bis(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1c[nH]c(=S)cc1C(F)(F)F
InChIInChI=1S/C7H3F6NS/c8-6(9,10)3-1-5(15)14-2-4(3)7(11,12)13/h1-2H,(H,14,15)
InChIKeyREHOENWBEFOBGN-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.78
Rot. Bonds

About 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione

4,5-bis(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 131845687) has the molecular formula C7H3F6NS and a molecular weight of 247.16 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID131845687
Molecular FormulaC7H3F6NS
Molecular Weight247.16 g/mol
Exact Mass246.99
IUPAC Name4,5-bis(trifluoromethyl)-1H-pyridine-2-thione
SMILESFC(F)(F)c1c[nH]c(=S)cc1C(F)(F)F
InChIInChI=1S/C7H3F6NS/c8-6(9,10)3-1-5(15)14-2-4(3)7(11,12)13/h1-2H,(H,14,15)
InChIKeyREHOENWBEFOBGN-UHFFFAOYSA-N
XLogP3.78
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.78
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 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione (CID 131845687) is 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione is FC(F)(F)c1c[nH]c(=S)cc1C(F)(F)F.
What is the InChIKey of 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is REHOENWBEFOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NS/c8-6(9,10)3-1-5(15)14-2-4(3)7(11,12)13/h1-2H,(H,14,15).
What are the key properties of 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione?
4,5-bis(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 247.16 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 131845687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).