Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane

C₁₄H₁₄F₃N₃O₂S — CID 153332475

About Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane

Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (PubChem CID 153332475) has the molecular formula C₁₄H₁₄F₃N₃O₂S and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.

Molecular Properties

• Compound Name: Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
• PubChem CID: 153332475
• Molecular Formula: C₁₄H₁₄F₃N₃O₂S
• Molecular Weight: 345.35 g/mol
• Exact Mass: 345.08
• IUPAC Name: methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
• SMILES: C=CCS(C)(=O)=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C14H14F3N3O2S/c1-3-8-23(2,21)18-9-10-4-6-11(7-5-10)12-19-13(22-20-12)14(15,16)17/h3-7H,1,8-9H2,2H3
• InChIKey: UTJYIUXYVSISPY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 68.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.35
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?

The IUPAC name of Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane (CID 153332475) is methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane.

What is the SMILES notation for Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?

The canonical SMILES for Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is C=CCS(C)(=O)=NCc1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?

The InChIKey is UTJYIUXYVSISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-3-8-23(2,21)18-9-10-4-6-11(7-5-10)12-19-13(22-20-12)14(15,16)17/h3-7H,1,8-9H2,2H3.

What are the key properties of Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane?

Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane has a molecular weight of 345.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane is sourced from PubChem (CID 153332475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153332475 — identifiers, structure, computed properties (public domain)

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