2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate

C17H34O5S7 — CID 58671338

IUPAC2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
SMILESCCSCSCSCCOC(=O)CCSCSCSCCCOOCCSCO
InChIInChI=1S/C17H34O5S7/c1-2-23-13-28-16-27-10-6-20-17(19)4-9-26-15-29-14-25-8-3-5-21-22-7-11-24-12-18/h18H,2-16H2,1H3
InChIKeyIPOSBUFPVFGWSF-UHFFFAOYSA-N
MW542.92 g/mol
LogP5.19
Rot. Bonds24

About 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate

2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate (PubChem CID 58671338) has the molecular formula C17H34O5S7 and a molecular weight of 542.92 g/mol. Its IUPAC name is 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
PubChem CID58671338
Molecular FormulaC17H34O5S7
Molecular Weight542.92 g/mol
Exact Mass542.05
IUPAC Name2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
SMILESCCSCSCSCCOC(=O)CCSCSCSCCCOOCCSCO
InChIInChI=1S/C17H34O5S7/c1-2-23-13-28-16-27-10-6-20-17(19)4-9-26-15-29-14-25-8-3-5-21-22-7-11-24-12-18/h18H,2-16H2,1H3
InChIKeyIPOSBUFPVFGWSF-UHFFFAOYSA-N
XLogP5.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate with MolForge

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Related Compounds

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
CID 58670640
3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58670967
2-[2-[3-[[3-(hydroxymethylsulfanylmethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-[3-(hydroxymethylsulfanylmethylperoxy)propylsulfanylmethylsulfanyl]propanoate
CID 58670599
2-(2-propylperoxyethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 59488288
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 58670968
hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate
CID 58670786
2-[2-[2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetate
CID 59488250
2-[2-[2-[[2-(3-hydroxypropanoyloxymethylsulfanylmethylsulfanylmethylsulfanyl)acetyl]oxymethylsulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-hydroxypropanoate
CID 59488361
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
CID 58671153
methylsulfanylmethylsulfanylmethylsulfanylmethyl 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488323
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 59488181
2-tetradecylsulfanylethyl butanoate
CID 167110320

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?
The IUPAC name of 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate (CID 58671338) is 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate is CCSCSCSCCOC(=O)CCSCSCSCCCOOCCSCO.
What is the InChIKey of 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?
The InChIKey is IPOSBUFPVFGWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5S7/c1-2-23-13-28-16-27-10-6-20-17(19)4-9-26-15-29-14-25-8-3-5-21-22-7-11-24-12-18/h18H,2-16H2,1H3.
What are the key properties of 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate?
2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate has a molecular weight of 542.92 g/mol, XLogP of 5.19, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58671338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).