3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one

C11H9F3N2O2S — CID 164559669

IUPAC3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCOC1
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)7-3-9(15-6-19)10(17)16(4-7)8-1-2-18-5-8/h3-4,8H,1-2,5H2
InChIKeyLYRQFPCOVIMNCS-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.56
Rot. Bonds2

About 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559669) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559669
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCOC1
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)7-3-9(15-6-19)10(17)16(4-7)8-1-2-18-5-8/h3-4,8H,1-2,5H2
InChIKeyLYRQFPCOVIMNCS-UHFFFAOYSA-N
XLogP2.56
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one (CID 164559669) is 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one is O=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCOC1.
What is the InChIKey of 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LYRQFPCOVIMNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c12-11(13,14)7-3-9(15-6-19)10(17)16(4-7)8-1-2-18-5-8/h3-4,8H,1-2,5H2.
What are the key properties of 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 290.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).