2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one

C6H4F3NOS — CID 86288883

IUPAC2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(S)[nH]c(C(F)(F)F)c1
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)4-1-3(11)2-5(12)10-4/h1-2H,(H2,10,11,12)
InChIKeyHVWMGBFQZVAPHU-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.68
Rot. Bonds

About 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one

2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 86288883) has the molecular formula C6H4F3NOS and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID86288883
Molecular FormulaC6H4F3NOS
Molecular Weight195.17 g/mol
Exact Mass195.00
IUPAC Name2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(S)[nH]c(C(F)(F)F)c1
InChIInChI=1S/C6H4F3NOS/c7-6(8,9)4-1-3(11)2-5(12)10-4/h1-2H,(H2,10,11,12)
InChIKeyHVWMGBFQZVAPHU-UHFFFAOYSA-N
XLogP1.68
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one (CID 86288883) is 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc(S)[nH]c(C(F)(F)F)c1.
What is the InChIKey of 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is HVWMGBFQZVAPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-3(11)2-5(12)10-4/h1-2H,(H2,10,11,12).
What are the key properties of 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one?
2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 195.17 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 86288883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).