8-sulfanyloxyperoxyoctane-1-thiol

C8H18O3S2 — CID 87753764

IUPAC8-sulfanyloxyperoxyoctane-1-thiol
SMILESSCCCCCCCCOOOS
InChIInChI=1S/C8H18O3S2/c12-8-6-4-2-1-3-5-7-9-10-11-13/h12-13H,1-8H2
InChIKeyWDHFYEDCDZMWHP-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.98
Rot. Bonds10

About 8-sulfanyloxyperoxyoctane-1-thiol

8-sulfanyloxyperoxyoctane-1-thiol (PubChem CID 87753764) has the molecular formula C8H18O3S2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 8-sulfanyloxyperoxyoctane-1-thiol.

Molecular Properties

Compound Name8-sulfanyloxyperoxyoctane-1-thiol
PubChem CID87753764
Molecular FormulaC8H18O3S2
Molecular Weight226.36 g/mol
Exact Mass226.07
IUPAC Name8-sulfanyloxyperoxyoctane-1-thiol
SMILESSCCCCCCCCOOOS
InChIInChI=1S/C8H18O3S2/c12-8-6-4-2-1-3-5-7-9-10-11-13/h12-13H,1-8H2
InChIKeyWDHFYEDCDZMWHP-UHFFFAOYSA-N
XLogP2.98
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-sulfanyloxyperoxyoctane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-sulfanyloxyperoxyoctane-1-thiol?
The IUPAC name of 8-sulfanyloxyperoxyoctane-1-thiol (CID 87753764) is 8-sulfanyloxyperoxyoctane-1-thiol.
What is the SMILES notation for 8-sulfanyloxyperoxyoctane-1-thiol?
The canonical SMILES for 8-sulfanyloxyperoxyoctane-1-thiol is SCCCCCCCCOOOS.
What is the InChIKey of 8-sulfanyloxyperoxyoctane-1-thiol?
The InChIKey is WDHFYEDCDZMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S2/c12-8-6-4-2-1-3-5-7-9-10-11-13/h12-13H,1-8H2.
What are the key properties of 8-sulfanyloxyperoxyoctane-1-thiol?
8-sulfanyloxyperoxyoctane-1-thiol has a molecular weight of 226.36 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanyloxyperoxyoctane-1-thiol is sourced from PubChem (CID 87753764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).