S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate

C37H75NO4SSi — CID 151606456

About S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate

S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate (PubChem CID 151606456) has the molecular formula C37H75NO4SSi and a molecular weight of 658.16 g/mol. Its IUPAC name is S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate.

Molecular Properties

• Compound Name: S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
• PubChem CID: 151606456
• Molecular Formula: C37H75NO4SSi
• Molecular Weight: 658.16 g/mol
• Exact Mass: 657.52
• IUPAC Name: S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
• SMILES: CCCCCCCCCCCCCCCC(=O)SCCC[Si]1(OCC)OCCC(CCCCCCCCCCCC)CNO1
• InChI: InChI=1S/C37H75NO4SSi/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-30-37(39)43-33-28-34-44(40-6-3)41-32-31-36(35-38-42-44)29-26-24-22-20-16-14-12-10-8-5-2/h36,38H,4-35H2,1-3H3
• InChIKey: QLONKHHDKRUANL-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.16
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The IUPAC name of S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate (CID 151606456) is S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate.

What is the SMILES notation for S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The canonical SMILES for S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate is CCCCCCCCCCCCCCCC(=O)SCCC[Si]1(OCC)OCCC(CCCCCCCCCCCC)CNO1.

What is the InChIKey of S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The InChIKey is QLONKHHDKRUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO4SSi/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-30-37(39)43-33-28-34-44(40-6-3)41-32-31-36(35-38-42-44)29-26-24-22-20-16-14-12-10-8-5-2/h36,38H,4-35H2,1-3H3.

What are the key properties of S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate has a molecular weight of 658.16 g/mol, XLogP of 11.96, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-(6-dodecyl-2-ethoxy-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate is sourced from PubChem (CID 151606456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).