1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one

C12H11F3N2O3S — CID 157042361

IUPAC1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CC1COCCO1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)8-3-10(16-7-21)11(18)17(4-8)5-9-6-19-1-2-20-9/h3-4,9H,1-2,5-6H2
InChIKeyPZUGUHSFUWUTBU-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.02
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one

1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one (PubChem CID 157042361) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
PubChem CID157042361
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(N=C=S)cc(C(F)(F)F)cn1CC1COCCO1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)8-3-10(16-7-21)11(18)17(4-8)5-9-6-19-1-2-20-9/h3-4,9H,1-2,5-6H2
InChIKeyPZUGUHSFUWUTBU-UHFFFAOYSA-N
XLogP2.02
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one (CID 157042361) is 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one is O=c1c(N=C=S)cc(C(F)(F)F)cn1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PZUGUHSFUWUTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c13-12(14,15)8-3-10(16-7-21)11(18)17(4-8)5-9-6-19-1-2-20-9/h3-4,9H,1-2,5-6H2.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one?
1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 320.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 157042361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).