2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide

C54H108N2O2S2 — CID 3511508

About 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide

2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide (PubChem CID 3511508) has the molecular formula C54H108N2O2S2 and a molecular weight of 881.60 g/mol. Its IUPAC name is 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide.

Molecular Properties

• Compound Name: 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide
• PubChem CID: 3511508
• Molecular Formula: C54H108N2O2S2
• Molecular Weight: 881.60 g/mol
• Exact Mass: 880.79
• IUPAC Name: 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC
• InChI: InChI=1S/C54H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-55(46-42-38-34-30-26-22-18-14-10-6-2)53(59)51-57-49-50-58-52-54(60)56(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3
• InChIKey: ZUONOYYCMQYKBW-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 51
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.60
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide?

The IUPAC name of 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide (CID 3511508) is 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide.

What is the SMILES notation for 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide?

The canonical SMILES for 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=S)COCCOCC(=S)N(CCCCCCCCCCCC)CCCCCCCCCCCC.

What is the InChIKey of 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide?

The InChIKey is ZUONOYYCMQYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N2O2S2/c1-5-9-13-17-21-25-29-33-37-41-45-55(46-42-38-34-30-26-22-18-14-10-6-2)53(59)51-57-49-50-58-52-54(60)56(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h5-52H2,1-4H3.

What are the key properties of 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide?

2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide has a molecular weight of 881.60 g/mol, XLogP of 17.96, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide is sourced from PubChem (CID 3511508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).