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

C18H36O4S9 — CID 58670591

IUPACS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCCSCSCO
InChIInChI=1S/C18H36O4S9/c1-2-23-13-29-17-27-10-11-31-18(20)4-8-25-16-30-15-24-7-3-5-21-22-6-9-26-14-28-12-19/h19H,2-17H2,1H3
InChIKeyPACMSSGJVFCDFQ-UHFFFAOYSA-N
MW605.09 g/mol
LogP6.60
Rot. Bonds26

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

S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670591) has the molecular formula C18H36O4S9 and a molecular weight of 605.09 g/mol. Its IUPAC name is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
PubChem CID58670591
Molecular FormulaC18H36O4S9
Molecular Weight605.09 g/mol
Exact Mass604.01
IUPAC NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCCSCSCO
InChIInChI=1S/C18H36O4S9/c1-2-23-13-29-17-27-10-11-31-18(20)4-8-25-16-30-15-24-7-3-5-21-22-6-9-26-14-28-12-19/h19H,2-17H2,1H3
InChIKeyPACMSSGJVFCDFQ-UHFFFAOYSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (CID 58670591) is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is CCSCSCSCCSC(=O)CCSCSCSCCCOOCCSCSCO.
What is the InChIKey of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is PACMSSGJVFCDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4S9/c1-2-23-13-29-17-27-10-11-31-18(20)4-8-25-16-30-15-24-7-3-5-21-22-6-9-26-14-28-12-19/h19H,2-17H2,1H3.
What are the key properties of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 605.09 g/mol, XLogP of 6.60, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).