2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

C29H43NO2SSi — CID 19707423

About 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one

2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (PubChem CID 19707423) has the molecular formula C29H43NO2SSi and a molecular weight of 497.82 g/mol. Its IUPAC name is 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
• PubChem CID: 19707423
• Molecular Formula: C29H43NO2SSi
• Molecular Weight: 497.82 g/mol
• Exact Mass: 497.28
• IUPAC Name: 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
• SMILES: CC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)N1CCC(Sc2ccccc2)CC1
• InChI: InChI=1S/C29H43NO2SSi/c1-21(2)34(22(3)4,23(5)6)32-26-15-13-25(14-16-26)29(31)24(7)30-19-17-28(18-20-30)33-27-11-9-8-10-12-27/h8-16,21-24,28H,17-20H2,1-7H3
• InChIKey: QFQRSTYAHBSNPK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.82
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?

The IUPAC name of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one (CID 19707423) is 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one.

What is the SMILES notation for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?

The canonical SMILES for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is CC(C(=O)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)N1CCC(Sc2ccccc2)CC1.

What is the InChIKey of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?

The InChIKey is QFQRSTYAHBSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2SSi/c1-21(2)34(22(3)4,23(5)6)32-26-15-13-25(14-16-26)29(31)24(7)30-19-17-28(18-20-30)33-27-11-9-8-10-12-27/h8-16,21-24,28H,17-20H2,1-7H3.

What are the key properties of 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one?

2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one has a molecular weight of 497.82 g/mol, XLogP of 8.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one is sourced from PubChem (CID 19707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).