3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione

C6H3F4NS — CID 90975732

IUPAC3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C6H3F4NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyDXOJZPZAFKVTSC-UHFFFAOYSA-N
MW197.16 g/mol
LogP2.90
Rot. Bonds

About 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione

3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 90975732) has the molecular formula C6H3F4NS and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID90975732
Molecular FormulaC6H3F4NS
Molecular Weight197.16 g/mol
Exact Mass196.99
IUPAC Name3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESFc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C6H3F4NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12)
InChIKeyDXOJZPZAFKVTSC-UHFFFAOYSA-N
XLogP2.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 52.90
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-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 90975732) is 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione is Fc1c(C(F)(F)F)cc[nH]c1=S.
What is the InChIKey of 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is DXOJZPZAFKVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F4NS/c7-4-3(6(8,9)10)1-2-11-5(4)12/h1-2H,(H,11,12).
What are the key properties of 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione?
3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 197.16 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 90975732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).