2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate

C18H34O10S7 — CID 58671153

IUPAC2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
SMILESO=C(CSCCOOCSCOC(=O)CSCCOOCCSCSCO)OCCSCSCO
InChIInChI=1S/C18H34O10S7/c19-11-33-15-31-5-1-23-17(21)9-29-7-3-27-28-14-35-13-24-18(22)10-30-6-2-25-26-4-8-32-16-34-12-20/h19-20H,1-16H2
InChIKeyBNXLBEJDHRJXJB-UHFFFAOYSA-N
MW634.93 g/mol
LogP2.83
Rot. Bonds28

About 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate (PubChem CID 58671153) has the molecular formula C18H34O10S7 and a molecular weight of 634.93 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
PubChem CID58671153
Molecular FormulaC18H34O10S7
Molecular Weight634.93 g/mol
Exact Mass634.02
IUPAC Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
SMILESO=C(CSCCOOCSCOC(=O)CSCCOOCCSCSCO)OCCSCSCO
InChIInChI=1S/C18H34O10S7/c19-11-33-15-31-5-1-23-17(21)9-29-7-3-27-28-14-35-13-24-18(22)10-30-6-2-25-26-4-8-32-16-34-12-20/h19-20H,1-16H2
InChIKeyBNXLBEJDHRJXJB-UHFFFAOYSA-N
XLogP2.83
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate?
The IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate (CID 58671153) is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate?
The canonical SMILES for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate is O=C(CSCCOOCSCOC(=O)CSCCOOCCSCSCO)OCCSCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate?
The InChIKey is BNXLBEJDHRJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O10S7/c19-11-33-15-31-5-1-23-17(21)9-29-7-3-27-28-14-35-13-24-18(22)10-30-6-2-25-26-4-8-32-16-34-12-20/h19-20H,1-16H2.
What are the key properties of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate?
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate has a molecular weight of 634.93 g/mol, XLogP of 2.83, 28 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 58671153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).