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

C12H11F3N2O2S — CID 164559779

IUPAC3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCCOC1
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)8-4-10(16-7-20)11(18)17(5-8)9-2-1-3-19-6-9/h4-5,9H,1-3,6H2
InChIKeyOGDFJXYGFNUUHN-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.95
Rot. Bonds2

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

3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559779) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559779
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCCOC1
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)8-4-10(16-7-20)11(18)17(5-8)9-2-1-3-19-6-9/h4-5,9H,1-3,6H2
InChIKeyOGDFJXYGFNUUHN-UHFFFAOYSA-N
XLogP2.95
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.95
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-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one (CID 164559779) is 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is O=c1c(N=C=S)cc(C(F)(F)F)cn1C1CCCOC1.
What is the InChIKey of 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is OGDFJXYGFNUUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)8-4-10(16-7-20)11(18)17(5-8)9-2-1-3-19-6-9/h4-5,9H,1-3,6H2.
What are the key properties of 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one?
3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 304.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-(oxan-3-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).