[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

C25H46O12S4 — CID 146766427

About [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 146766427) has the molecular formula C25H46O12S4 and a molecular weight of 666.90 g/mol. Its IUPAC name is [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
• PubChem CID: 146766427
• Molecular Formula: C25H46O12S4
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.19
• IUPAC Name: [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
• SMILES: CCC(COCCCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS)OCCOS(=O)(=O)OC
• InChI: InChI=1S/C25H46O12S4/c1-4-21(33-11-12-37-41(29,30)31-3)17-32-10-6-15-40-16-9-24(28)36-20-25(5-2,18-34-22(26)7-13-38)19-35-23(27)8-14-39/h21,38-39H,4-20H2,1-3H3
• InChIKey: RQSCDAKRPHTFAE-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 149.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The IUPAC name of [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (CID 146766427) is [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

What is the SMILES notation for [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The canonical SMILES for [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is CCC(COCCCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS)OCCOS(=O)(=O)OC.

What is the InChIKey of [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The InChIKey is RQSCDAKRPHTFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O12S4/c1-4-21(33-11-12-37-41(29,30)31-3)17-32-10-6-15-40-16-9-24(28)36-20-25(5-2,18-34-22(26)7-13-38)19-35-23(27)8-14-39/h21,38-39H,4-20H2,1-3H3.

What are the key properties of [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 666.90 g/mol, XLogP of 2.89, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 146766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).