1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate

C18H36O2S6-2 — CID 58351586

About 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate

1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate (PubChem CID 58351586) has the molecular formula C18H36O2S6-2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate.

Molecular Properties

• Compound Name: 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate
• PubChem CID: 58351586
• Molecular Formula: C18H36O2S6-2
• Molecular Weight: 476.89 g/mol
• Exact Mass: 476.11
• IUPAC Name: 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate
• SMILES: CC([S-])CSC(C)CSCCOCCOCCSCC(C)SCC(C)[S-]
• InChI: InChI=1S/C18H38O2S6/c1-15(21)11-25-17(3)13-23-9-7-19-5-6-20-8-10-24-14-18(4)26-12-16(2)22/h15-18,21-22H,5-14H2,1-4H3/p-2
• InChIKey: CIRAKLHQECGXAL-UHFFFAOYSA-L
• XLogP: 4.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate?

The IUPAC name of 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate (CID 58351586) is 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate.

What is the SMILES notation for 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate?

The canonical SMILES for 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate is CC([S-])CSC(C)CSCCOCCOCCSCC(C)SCC(C)[S-].

What is the InChIKey of 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate?

The InChIKey is CIRAKLHQECGXAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38O2S6/c1-15(21)11-25-17(3)13-23-9-7-19-5-6-20-8-10-24-14-18(4)26-12-16(2)22/h15-18,21-22H,5-14H2,1-4H3/p-2.

What are the key properties of 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate?

1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate has a molecular weight of 476.89 g/mol, XLogP of 4.60, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[2-[2-[2-(2-sulfidopropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propan-2-ylsulfanyl]propane-2-thiolate is sourced from PubChem (CID 58351586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).