5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione

C11H18O5S2 — CID 132542141

About 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione

5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione (PubChem CID 132542141) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione.

Molecular Properties

• Compound Name: 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione
• PubChem CID: 132542141
• Molecular Formula: C11H18O5S2
• Molecular Weight: 294.39 g/mol
• Exact Mass: 294.06
• IUPAC Name: 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione
• SMILES: S=C1OC(COCCOCCOCC2CO2)CS1
• InChI: InChI=1S/C11H18O5S2/c17-11-16-10(8-18-11)6-14-4-2-12-1-3-13-5-9-7-15-9/h9-10H,1-8H2
• InChIKey: NAVHGPNGYHGOEV-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 49.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.39
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione?

The IUPAC name of 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione (CID 132542141) is 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione.

What is the SMILES notation for 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione?

The canonical SMILES for 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione is S=C1OC(COCCOCCOCC2CO2)CS1.

What is the InChIKey of 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione?

The InChIKey is NAVHGPNGYHGOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S2/c17-11-16-10(8-18-11)6-14-4-2-12-1-3-13-5-9-7-15-9/h9-10H,1-8H2.

What are the key properties of 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione?

5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione has a molecular weight of 294.39 g/mol, XLogP of 0.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 132542141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).