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

C₁₂H₁₁F₃N₂O₃S — CID 157042361

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 Name: 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 157042361
• Molecular Formula: C₁₂H₁₁F₃N₂O₃S
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.04
• IUPAC Name: 1-(1,4-dioxan-2-ylmethyl)-3-isothiocyanato-5-(trifluoromethyl)pyridin-2-one
• SMILES: O=c1c(N=C=S)cc(C(F)(F)F)cn1CC1COCCO1
• InChI: 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
• InChIKey: PZUGUHSFUWUTBU-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.29
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 157042361 — identifiers, structure, computed properties (public domain)

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