S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

C17H34O4S8 — CID 58670505

IUPACS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCSCCO
InChIInChI=1S/C17H34O4S8/c1-2-22-13-27-16-26-10-11-29-17(19)4-8-25-15-28-14-24-7-3-6-20-21-12-23-9-5-18/h18H,2-16H2,1H3
InChIKeyQZZUEPNNVYGNIX-UHFFFAOYSA-N
MW558.99 g/mol
LogP5.91
Rot. Bonds24

About S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670505) has the molecular formula C17H34O4S8 and a molecular weight of 558.99 g/mol. Its IUPAC name is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
PubChem CID58670505
Molecular FormulaC17H34O4S8
Molecular Weight558.99 g/mol
Exact Mass558.02
IUPAC NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCSCCO
InChIInChI=1S/C17H34O4S8/c1-2-22-13-27-16-26-10-11-29-17(19)4-8-25-15-28-14-24-7-3-6-20-21-12-23-9-5-18/h18H,2-16H2,1H3
InChIKeyQZZUEPNNVYGNIX-UHFFFAOYSA-N
XLogP5.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.91
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (CID 58670505) is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is CCSCSCSCCSC(=O)CCSCSCSCCCOOCSCCO.
What is the InChIKey of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is QZZUEPNNVYGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S8/c1-2-22-13-27-16-26-10-11-29-17(19)4-8-25-15-28-14-24-7-3-6-20-21-12-23-9-5-18/h18H,2-16H2,1H3.
What are the key properties of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 558.99 g/mol, XLogP of 5.91, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).