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

C19H36O8S10 — CID 58670585

IUPAC2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCCO)OCSCCO
InChIInChI=1S/C19H36O8S10/c20-1-4-28-11-25-18(22)9-32-14-31-7-8-37(24)17-35-15-34-16-36-19(23)10-33-13-30-6-3-26-27-12-29-5-2-21/h20-21H,1-17H2
InChIKeyDALAYOJCBHUTQZ-UHFFFAOYSA-N
MW713.16 g/mol
LogP4.04
Rot. Bonds29

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

2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670585) has the molecular formula C19H36O8S10 and a molecular weight of 713.16 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
PubChem CID58670585
Molecular FormulaC19H36O8S10
Molecular Weight713.16 g/mol
Exact Mass711.96
IUPAC Name2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate
SMILESO=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCCO)OCSCCO
InChIInChI=1S/C19H36O8S10/c20-1-4-28-11-25-18(22)9-32-14-31-7-8-37(24)17-35-15-34-16-36-19(23)10-33-13-30-6-3-26-27-12-29-5-2-21/h20-21H,1-17H2
InChIKeyDALAYOJCBHUTQZ-UHFFFAOYSA-N
XLogP4.04
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.16
LogP ≤ 54.04
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate (CID 58670585) is 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate is O=C(CSCSCCS(=O)CSCSCSC(=O)CSCSCCOOCSCCO)OCSCCO.
What is the InChIKey of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
The InChIKey is DALAYOJCBHUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O8S10/c20-1-4-28-11-25-18(22)9-32-14-31-7-8-37(24)17-35-15-34-16-36-19(23)10-33-13-30-6-3-26-27-12-29-5-2-21/h20-21H,1-17H2.
What are the key properties of 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate?
2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate has a molecular weight of 713.16 g/mol, XLogP of 4.04, 29 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).