3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

C₁₃H₁₃F₃N₂O₃S — CID 166507269

About 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one

3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 166507269) has the molecular formula C₁₃H₁₃F₃N₂O₃S and a molecular weight of 334.32 g/mol. Its IUPAC name is 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 166507269
• Molecular Formula: C₁₃H₁₃F₃N₂O₃S
• Molecular Weight: 334.32 g/mol
• Exact Mass: 334.06
• IUPAC Name: 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one
• SMILES: CO[C@@H]1CCOC[C@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O
• InChI: InChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11-/m1/s1
• InChIKey: NLSLQOSOCRBZKH-GHMZBOCLSA-N
• XLogP: 2.58
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.32
LogP ≤ 5	2.58
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 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one (CID 166507269) is 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is CO[C@@H]1CCOC[C@H]1n1cc(C(F)(F)F)cc(N=C=S)c1=O.

What is the InChIKey of 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

The InChIKey is NLSLQOSOCRBZKH-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-20-11-2-3-21-6-10(11)18-5-8(13(14,15)16)4-9(12(18)19)17-7-22/h4-5,10-11H,2-3,6H2,1H3/t10-,11-/m1/s1.

What are the key properties of 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one?

3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 334.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isothiocyanato-1-[(3R,4R)-4-methoxyoxan-3-yl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 166507269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166507269 — identifiers, structure, computed properties (public domain)

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