2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate

C19H36O10S8 — CID 58671158

IUPAC2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCOOCSCSCOC(=O)CSCSCCOOCSCCO)OCSCCO
InChIInChI=1S/C19H36O10S8/c20-1-5-30-11-24-18(22)9-34-15-33-8-4-27-29-14-37-17-36-12-25-19(23)10-35-16-32-7-3-26-28-13-31-6-2-21/h20-21H,1-17H2
InChIKeyRMIRGHFBSFMFEF-UHFFFAOYSA-N
MW681.02 g/mol
LogP3.52
Rot. Bonds30

About 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate

2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate (PubChem CID 58671158) has the molecular formula C19H36O10S8 and a molecular weight of 681.02 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
PubChem CID58671158
Molecular FormulaC19H36O10S8
Molecular Weight681.02 g/mol
Exact Mass680.01
IUPAC Name2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCOOCSCSCOC(=O)CSCSCCOOCSCCO)OCSCCO
InChIInChI=1S/C19H36O10S8/c20-1-5-30-11-24-18(22)9-34-15-33-8-4-27-29-14-37-17-36-12-25-19(23)10-35-16-32-7-3-26-28-13-31-6-2-21/h20-21H,1-17H2
InChIKeyRMIRGHFBSFMFEF-UHFFFAOYSA-N
XLogP3.52
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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Related Compounds

2-hydroxyethyl 2-[2-[[2-[[2-(2-hydroxyethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 58670977
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 59488181
methylsulfanylmethylsulfanylmethylsulfanylmethyl 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488323
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
2-[2-[2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetate
CID 59488250
hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488438
2-(2-propylperoxyethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 59488288
2-[2-[3-[[3-(hydroxymethylsulfanylmethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-[3-(hydroxymethylsulfanylmethylperoxy)propylsulfanylmethylsulfanyl]propanoate
CID 58670599
2-hydroxyethyl 2-[[2-(2-hydroxyethoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetate
CID 87476466
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate (CID 58671158) is 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate is O=C(CSCSCCOOCSCSCOC(=O)CSCSCCOOCSCCO)OCSCCO.
What is the InChIKey of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate?
The InChIKey is RMIRGHFBSFMFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O10S8/c20-1-5-30-11-24-18(22)9-34-15-33-8-4-27-29-14-37-17-36-12-25-19(23)10-35-16-32-7-3-26-28-13-31-6-2-21/h20-21H,1-17H2.
What are the key properties of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate?
2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate has a molecular weight of 681.02 g/mol, XLogP of 3.52, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58671158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).