1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol

C39H61NO3S2 — CID 19771749

About 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol

1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol (PubChem CID 19771749) has the molecular formula C39H61NO3S2 and a molecular weight of 656.06 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol.

Molecular Properties

• Compound Name: 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol
• PubChem CID: 19771749
• Molecular Formula: C39H61NO3S2
• Molecular Weight: 656.06 g/mol
• Exact Mass: 655.41
• IUPAC Name: 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol
• SMILES: CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(SCCC(=O)C23CCC(CC2)CNC3)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C25H39NO2S.C14H22OS/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)29-12-9-21(27)25-10-7-17(8-11-25)15-26-16-25;1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h13-14,17,26,28H,7-12,15-16H2,1-6H3;7-8,15-16H,1-6H3
• InChIKey: GABRYQPJBUQHQI-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 69.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.06
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol?

The IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol (CID 19771749) is 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol.

What is the SMILES notation for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol?

The canonical SMILES for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol is CC(C)(C)c1cc(S)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(SCCC(=O)C23CCC(CC2)CNC3)cc(C(C)(C)C)c1O.

What is the InChIKey of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol?

The InChIKey is GABRYQPJBUQHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2S.C14H22OS/c1-23(2,3)19-13-18(14-20(22(19)28)24(4,5)6)29-12-9-21(27)25-10-7-17(8-11-25)15-26-16-25;1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h13-14,17,26,28H,7-12,15-16H2,1-6H3;7-8,15-16H,1-6H3.

What are the key properties of 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol?

1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol has a molecular weight of 656.06 g/mol, XLogP of 10.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-azabicyclo[3.2.2]nonan-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-1-one;2,6-ditert-butyl-4-sulfanylphenol is sourced from PubChem (CID 19771749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).