4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one

C7H6F3NOS — CID 54411685

IUPAC4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESO=c1cc(S)ccn1CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)4-11-2-1-5(13)3-6(11)12/h1-3,13H,4H2
InChIKeyVUOOTPGPYAOKJZ-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.70
Rot. Bonds1

About 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one

4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 54411685) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID54411685
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESO=c1cc(S)ccn1CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)4-11-2-1-5(13)3-6(11)12/h1-3,13H,4H2
InChIKeyVUOOTPGPYAOKJZ-UHFFFAOYSA-N
XLogP1.70
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Methyl-3-(trifluoromethylsulfanyl)pyridin-2-one
CID 162412837
1-Methyl-4-thiopyridone
CID 54221985
1-(Trifluoromethyl)pyridin-2-one
CID 20264292
1-(1,3-Difluoropropan-2-yl)-4-sulfanylpyridin-2-one
CID 54329898
1-(2-Fluoroethyl)-4-sulfanylpyridin-2-one
CID 54376588
4-iodo-1-(2,2,2-trifluoroethyl)pyridin-2(1H)-one
CID 66736983
2(1H)-Pyridinone, 1-(2,2,2-trifluoroethyl)-
CID 69719048
1-(2,2-Difluoroethyl)-4-iodopyridin-2-one
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5-Sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 89907772

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 54411685) is 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one is O=c1cc(S)ccn1CC(F)(F)F.
What is the InChIKey of 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is VUOOTPGPYAOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)4-11-2-1-5(13)3-6(11)12/h1-3,13H,4H2.
What are the key properties of 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one?
4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 209.19 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 54411685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).