2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate

C25H46O10S8 — CID 58670534

IUPAC2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate
SMILESO=C(CCSCSCCCOOCCSCSCCOC(=O)CCSCSCCC(=O)OCCSCO)OCCSCO
InChIInChI=1S/C25H46O10S8/c26-18-36-14-6-31-23(28)2-11-39-20-38-10-1-5-34-35-9-17-43-22-42-16-8-33-25(30)4-13-41-21-40-12-3-24(29)32-7-15-37-19-27/h26-27H,1-22H2
InChIKeyKQMIRUDANAQPBQ-UHFFFAOYSA-N
MW763.17 g/mol
LogP4.76
Rot. Bonds34

About 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate

2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate (PubChem CID 58670534) has the molecular formula C25H46O10S8 and a molecular weight of 763.17 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate
PubChem CID58670534
Molecular FormulaC25H46O10S8
Molecular Weight763.17 g/mol
Exact Mass762.09
IUPAC Name2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate
SMILESO=C(CCSCSCCCOOCCSCSCCOC(=O)CCSCSCCC(=O)OCCSCO)OCCSCO
InChIInChI=1S/C25H46O10S8/c26-18-36-14-6-31-23(28)2-11-39-20-38-10-1-5-34-35-9-17-43-22-42-16-8-33-25(30)4-13-41-21-40-12-3-24(29)32-7-15-37-19-27/h26-27H,1-22H2
InChIKeyKQMIRUDANAQPBQ-UHFFFAOYSA-N
XLogP4.76
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.17
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The IUPAC name of 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate (CID 58670534) is 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate is O=C(CCSCSCCCOOCCSCSCCOC(=O)CCSCSCCC(=O)OCCSCO)OCCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
The InChIKey is KQMIRUDANAQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O10S8/c26-18-36-14-6-31-23(28)2-11-39-20-38-10-1-5-34-35-9-17-43-22-42-16-8-33-25(30)4-13-41-21-40-12-3-24(29)32-7-15-37-19-27/h26-27H,1-22H2.
What are the key properties of 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate?
2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate has a molecular weight of 763.17 g/mol, XLogP of 4.76, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)ethyl 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethoxy]-3-oxopropyl]sulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58670534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).