9-hydroperoxyperoxynonane-1-thiol

C9H20O4S — CID 87496705

IUPAC9-hydroperoxyperoxynonane-1-thiol
SMILESOOOOCCCCCCCCCS
InChIInChI=1S/C9H20O4S/c10-12-13-11-8-6-4-2-1-3-5-7-9-14/h10,14H,1-9H2
InChIKeyVOIPLJPLRSKULY-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.00
Rot. Bonds11

About 9-hydroperoxyperoxynonane-1-thiol

9-hydroperoxyperoxynonane-1-thiol (PubChem CID 87496705) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 9-hydroperoxyperoxynonane-1-thiol.

Molecular Properties

Compound Name9-hydroperoxyperoxynonane-1-thiol
PubChem CID87496705
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name9-hydroperoxyperoxynonane-1-thiol
SMILESOOOOCCCCCCCCCS
InChIInChI=1S/C9H20O4S/c10-12-13-11-8-6-4-2-1-3-5-7-9-14/h10,14H,1-9H2
InChIKeyVOIPLJPLRSKULY-UHFFFAOYSA-N
XLogP3.00
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.00
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxyperoxy-9,9-dimethyldecane
CID 140733484
1-hydroperoxyperoxy-22-pentoxydocosane
CID 118460849
1,9-bis(trioxidanyl)nonane
CID 175757644
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
7-sulfanyloxyheptane-1-thiol
CID 141117281
octatriacontane-1,38-dithiol
CID 154319638
tetracosane-1,24-dithiol
CID 87293915
16-(trioxidanylperoxyperoxy)hexadecyl nitrite
CID 88540912
3-[2-(3-sulfanylpropylperoxy)ethylperoxy]propane-1-thiol
CID 21337103
2-(6-sulfanylhexoxy)ethanol
CID 88540112
tris(10-sulfanyldecyl) borate
CID 139922443
8-(trioxidanyl)octan-1-ol
CID 87737807

Frequently Asked Questions

What is the IUPAC name of 9-hydroperoxyperoxynonane-1-thiol?
The IUPAC name of 9-hydroperoxyperoxynonane-1-thiol (CID 87496705) is 9-hydroperoxyperoxynonane-1-thiol.
What is the SMILES notation for 9-hydroperoxyperoxynonane-1-thiol?
The canonical SMILES for 9-hydroperoxyperoxynonane-1-thiol is OOOOCCCCCCCCCS.
What is the InChIKey of 9-hydroperoxyperoxynonane-1-thiol?
The InChIKey is VOIPLJPLRSKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c10-12-13-11-8-6-4-2-1-3-5-7-9-14/h10,14H,1-9H2.
What are the key properties of 9-hydroperoxyperoxynonane-1-thiol?
9-hydroperoxyperoxynonane-1-thiol has a molecular weight of 224.32 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroperoxyperoxynonane-1-thiol is sourced from PubChem (CID 87496705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).