hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate

C18H34O8S9 — CID 58670539

IUPAChydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate
SMILESO=C(CSCCS(=O)CCSCCSC(=O)CSCCOOCSCSCO)OCSCSCO
InChIInChI=1S/C18H34O8S9/c19-11-30-15-32-13-24-17(21)9-29-6-8-35(23)7-5-27-3-4-34-18(22)10-28-2-1-25-26-14-33-16-31-12-20/h19-20H,1-16H2
InChIKeyITKZXQJMBXAFID-UHFFFAOYSA-N
MW667.06 g/mol
LogP3.35
Rot. Bonds27

About hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate

hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate (PubChem CID 58670539) has the molecular formula C18H34O8S9 and a molecular weight of 667.06 g/mol. Its IUPAC name is hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate
PubChem CID58670539
Molecular FormulaC18H34O8S9
Molecular Weight667.06 g/mol
Exact Mass665.97
IUPAC Namehydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate
SMILESO=C(CSCCS(=O)CCSCCSC(=O)CSCCOOCSCSCO)OCSCSCO
InChIInChI=1S/C18H34O8S9/c19-11-30-15-32-13-24-17(21)9-29-6-8-35(23)7-5-27-3-4-34-18(22)10-28-2-1-25-26-14-33-16-31-12-20/h19-20H,1-16H2
InChIKeyITKZXQJMBXAFID-UHFFFAOYSA-N
XLogP3.35
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate?
The IUPAC name of hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate (CID 58670539) is hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate.
What is the SMILES notation for hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate?
The canonical SMILES for hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate is O=C(CSCCS(=O)CCSCCSC(=O)CSCCOOCSCSCO)OCSCSCO.
What is the InChIKey of hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate?
The InChIKey is ITKZXQJMBXAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S9/c19-11-30-15-32-13-24-17(21)9-29-6-8-35(23)7-5-27-3-4-34-18(22)10-28-2-1-25-26-14-33-16-31-12-20/h19-20H,1-16H2.
What are the key properties of hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate?
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate has a molecular weight of 667.06 g/mol, XLogP of 3.35, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate is sourced from PubChem (CID 58670539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).