4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione

C26H24F3N2O4S2+ — CID 22663668

About 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione

4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione (PubChem CID 22663668) has the molecular formula C26H24F3N2O4S2+ and a molecular weight of 549.62 g/mol. Its IUPAC name is 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
• PubChem CID: 22663668
• Molecular Formula: C26H24F3N2O4S2+
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.11
• IUPAC Name: 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
• SMILES: NCC1=C[N+](c2ccc(Oc3ccccc3OC3=CCC(=S)C=C3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1
• InChI: InChI=1S/C26H24F3N2O4S2/c27-26(28,29)18-37(32,33)31(15-3-4-19(16-30)17-31)20-7-9-21(10-8-20)34-24-5-1-2-6-25(24)35-22-11-13-23(36)14-12-22/h1-13,17H,14-16,18,30H2/q+1
• InChIKey: WCOSTDHWJVOSMC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The IUPAC name of 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione (CID 22663668) is 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione.

What is the SMILES notation for 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The canonical SMILES for 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione is NCC1=C[N+](c2ccc(Oc3ccccc3OC3=CCC(=S)C=C3)cc2)(S(=O)(=O)CC(F)(F)F)CC=C1.

What is the InChIKey of 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

The InChIKey is WCOSTDHWJVOSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N2O4S2/c27-26(28,29)18-37(32,33)31(15-3-4-19(16-30)17-31)20-7-9-21(10-8-20)34-24-5-1-2-6-25(24)35-22-11-13-23(36)14-12-22/h1-13,17H,14-16,18,30H2/q+1.

What are the key properties of 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione?

4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione has a molecular weight of 549.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(aminomethyl)-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 22663668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).