[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C27H36NO3S2+ — CID 90998860

About [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 90998860) has the molecular formula C27H36NO3S2+ and a molecular weight of 486.72 g/mol. Its IUPAC name is [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 90998860
• Molecular Formula: C27H36NO3S2+
• Molecular Weight: 486.72 g/mol
• Exact Mass: 486.21
• IUPAC Name: [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=C(OC1C[N+]2(CCCSc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
• InChI: InChI=1S/C27H36NO3S2/c29-26(27(30,22-8-4-5-9-22)25-12-6-18-33-25)31-24-20-28(16-13-21(24)14-17-28)15-7-19-32-23-10-2-1-3-11-23/h1-3,6,10-12,18,21-22,24,30H,4-5,7-9,13-17,19-20H2/q+1/t21?,24?,27-,28?/m1/s1
• InChIKey: XVWUOYDOOGYDFZ-KFDGHWEOSA-N
• XLogP: 5.46
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 90998860) is [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(OC1C[N+]2(CCCSc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.

What is the InChIKey of [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is XVWUOYDOOGYDFZ-KFDGHWEOSA-N. The full InChI is InChI=1S/C27H36NO3S2/c29-26(27(30,22-8-4-5-9-22)25-12-6-18-33-25)31-24-20-28(16-13-21(24)14-17-28)15-7-19-32-23-10-2-1-3-11-23/h1-3,6,10-12,18,21-22,24,30H,4-5,7-9,13-17,19-20H2/q+1/t21?,24?,27-,28?/m1/s1.

What are the key properties of [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?

[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 486.72 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 90998860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).