1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol

C23H49NO5SSi — CID 150747400

About 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol

1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol (PubChem CID 150747400) has the molecular formula C23H49NO5SSi and a molecular weight of 479.80 g/mol. Its IUPAC name is 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol.

Molecular Properties

• Compound Name: 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol
• PubChem CID: 150747400
• Molecular Formula: C23H49NO5SSi
• Molecular Weight: 479.80 g/mol
• Exact Mass: 479.31
• IUPAC Name: 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol
• SMILES: CCCCCCCC(S)CC[Si]1(OCCOCCOCCCC)OCCC(C)CNO1
• InChI: InChI=1S/C23H49NO5SSi/c1-4-6-8-9-10-11-23(30)13-20-31(27-15-12-22(3)21-24-29-31)28-19-18-26-17-16-25-14-7-5-2/h22-24,30H,4-21H2,1-3H3
• InChIKey: JVDIAUPCKCTHCR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 58.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol?

The IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol (CID 150747400) is 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol.

What is the SMILES notation for 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol?

The canonical SMILES for 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol is CCCCCCCC(S)CC[Si]1(OCCOCCOCCCC)OCCC(C)CNO1.

What is the InChIKey of 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol?

The InChIKey is JVDIAUPCKCTHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO5SSi/c1-4-6-8-9-10-11-23(30)13-20-31(27-15-12-22(3)21-24-29-31)28-19-18-26-17-16-25-14-7-5-2/h22-24,30H,4-21H2,1-3H3.

What are the key properties of 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol?

1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol has a molecular weight of 479.80 g/mol, XLogP of 5.40, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-butoxyethoxy)ethoxy]-6-methyl-1,3,4,2-dioxazasilocan-2-yl]decane-3-thiol is sourced from PubChem (CID 150747400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).