3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol

C8H18O4S2 — CID 21337103

IUPAC3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol
SMILESSCCCOOCCOOCCCS
InChIInChI=1S/C8H18O4S2/c13-7-1-3-9-11-5-6-12-10-4-2-8-14/h13-14H,1-8H2
InChIKeyGHVUINNGNXCCNF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.52
Rot. Bonds11

About 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol

3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol (PubChem CID 21337103) has the molecular formula C8H18O4S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol
PubChem CID21337103
Molecular FormulaC8H18O4S2
Molecular Weight242.36 g/mol
Exact Mass242.06
IUPAC Name3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol
SMILESSCCCOOCCOOCCCS
InChIInChI=1S/C8H18O4S2/c13-7-1-3-9-11-5-6-12-10-4-2-8-14/h13-14H,1-8H2
InChIKeyGHVUINNGNXCCNF-UHFFFAOYSA-N
XLogP1.52
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol?
The IUPAC name of 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol (CID 21337103) is 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol.
What is the SMILES notation for 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol?
The canonical SMILES for 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol is SCCCOOCCOOCCCS.
What is the InChIKey of 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol?
The InChIKey is GHVUINNGNXCCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S2/c13-7-1-3-9-11-5-6-12-10-4-2-8-14/h13-14H,1-8H2.
What are the key properties of 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol?
3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol has a molecular weight of 242.36 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol is sourced from PubChem (CID 21337103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).