tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium

C29H45NO2SSi — CID 174082233

About tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium

tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium (PubChem CID 174082233) has the molecular formula C29H45NO2SSi and a molecular weight of 499.84 g/mol. Its IUPAC name is tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium
• PubChem CID: 174082233
• Molecular Formula: C29H45NO2SSi
• Molecular Weight: 499.84 g/mol
• Exact Mass: 499.29
• IUPAC Name: tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium
• SMILES: CC(C)C[C@@H](/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N[S+]([O-])C(C)(C)C
• InChI: InChI=1S/C29H45NO2SSi/c1-24(2)23-25(30-33(31)28(3,4)5)17-15-16-22-32-34(29(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,17-21,24-25,30H,16,22-23H2,1-8H3/b17-15+/t25-,33?/m1/s1
• InChIKey: GBDZWRBCYKAYJG-AYRLCHMMSA-N
• XLogP: 5.98
• TPSA: 44.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.84
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium (CID 174082233) is tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium is CC(C)C[C@@H](/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N[S+]([O-])C(C)(C)C.

What is the InChIKey of tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium?

The InChIKey is GBDZWRBCYKAYJG-AYRLCHMMSA-N. The full InChI is InChI=1S/C29H45NO2SSi/c1-24(2)23-25(30-33(31)28(3,4)5)17-15-16-22-32-34(29(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27/h9-15,17-21,24-25,30H,16,22-23H2,1-8H3/b17-15+/t25-,33?/m1/s1.

What are the key properties of tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium?

tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium has a molecular weight of 499.84 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(E,4S)-8-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-5-en-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174082233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).