(E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine

C22H32F3NO4S — CID 23379598

About (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine

(E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine (PubChem CID 23379598) has the molecular formula C22H32F3NO4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine.

Molecular Properties

• Compound Name: (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
• PubChem CID: 23379598
• Molecular Formula: C22H32F3NO4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.20
• IUPAC Name: (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine
• SMILES: C/C=C/COc1cc(C)c(OCCCCCCS(=O)C/C(=N/OC)C(F)(F)F)c(C)c1
• InChI: InChI=1S/C22H32F3NO4S/c1-5-6-11-29-19-14-17(2)21(18(3)15-19)30-12-9-7-8-10-13-31(27)16-20(26-28-4)22(23,24)25/h5-6,14-15H,7-13,16H2,1-4H3/b6-5+,26-20-
• InChIKey: AHJJECIQIBGMAG-FZYBDWBASA-N
• XLogP: 5.51
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?

The IUPAC name of (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine (CID 23379598) is (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine.

What is the SMILES notation for (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?

The canonical SMILES for (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine is C/C=C/COc1cc(C)c(OCCCCCCS(=O)C/C(=N/OC)C(F)(F)F)c(C)c1.

What is the InChIKey of (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?

The InChIKey is AHJJECIQIBGMAG-FZYBDWBASA-N. The full InChI is InChI=1S/C22H32F3NO4S/c1-5-6-11-29-19-14-17(2)21(18(3)15-19)30-12-9-7-8-10-13-31(27)16-20(26-28-4)22(23,24)25/h5-6,14-15H,7-13,16H2,1-4H3/b6-5+,26-20-.

What are the key properties of (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine?

(E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine has a molecular weight of 463.56 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexylsulfinyl]-1,1,1-trifluoro-N-methoxypropan-2-imine is sourced from PubChem (CID 23379598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).