3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide

C15H31NO6S3 — CID 88530556

About 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide

3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide (PubChem CID 88530556) has the molecular formula C15H31NO6S3 and a molecular weight of 417.62 g/mol. Its IUPAC name is 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide
• PubChem CID: 88530556
• Molecular Formula: C15H31NO6S3
• Molecular Weight: 417.62 g/mol
• Exact Mass: 417.13
• IUPAC Name: 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide
• SMILES: O=C(CCOCCCSSCCCOCCOCCOCCO)NS
• InChI: InChI=1S/C15H31NO6S3/c17-4-8-21-10-12-22-11-9-20-6-2-14-25-24-13-1-5-19-7-3-15(18)16-23/h17,23H,1-14H2,(H,16,18)
• InChIKey: FZFKSTAOBOICSW-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 86.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.62
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide?

The IUPAC name of 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide (CID 88530556) is 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide.

What is the SMILES notation for 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide?

The canonical SMILES for 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide is O=C(CCOCCCSSCCCOCCOCCOCCO)NS.

What is the InChIKey of 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide?

The InChIKey is FZFKSTAOBOICSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO6S3/c17-4-8-21-10-12-22-11-9-20-6-2-14-25-24-13-1-5-19-7-3-15(18)16-23/h17,23H,1-14H2,(H,16,18).

What are the key properties of 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide?

3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide has a molecular weight of 417.62 g/mol, XLogP of 1.56, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyldisulfanyl]propoxy]-N-sulfanylpropanamide is sourced from PubChem (CID 88530556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).