2-hydroperoxy-1-(trioxidanylsulfanyl)propane

C3H8O5S — CID 89072658

IUPAC2-hydroperoxy-1-(trioxidanylsulfanyl)propane
SMILESCC(CSOOO)OO
InChIInChI=1S/C3H8O5S/c1-3(6-4)2-9-8-7-5/h3-5H,2H2,1H3
InChIKeyHWDGPQNFOGCONN-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.93
Rot. Bonds5

About 2-hydroperoxy-1-(trioxidanylsulfanyl)propane

2-hydroperoxy-1-(trioxidanylsulfanyl)propane (PubChem CID 89072658) has the molecular formula C3H8O5S and a molecular weight of 156.16 g/mol. Its IUPAC name is 2-hydroperoxy-1-(trioxidanylsulfanyl)propane.

Molecular Properties

Compound Name2-hydroperoxy-1-(trioxidanylsulfanyl)propane
PubChem CID89072658
Molecular FormulaC3H8O5S
Molecular Weight156.16 g/mol
Exact Mass156.01
IUPAC Name2-hydroperoxy-1-(trioxidanylsulfanyl)propane
SMILESCC(CSOOO)OO
InChIInChI=1S/C3H8O5S/c1-3(6-4)2-9-8-7-5/h3-5H,2H2,1H3
InChIKeyHWDGPQNFOGCONN-UHFFFAOYSA-N
XLogP0.93
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.93
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-1-(trioxidanylsulfanyl)propane?
The IUPAC name of 2-hydroperoxy-1-(trioxidanylsulfanyl)propane (CID 89072658) is 2-hydroperoxy-1-(trioxidanylsulfanyl)propane.
What is the SMILES notation for 2-hydroperoxy-1-(trioxidanylsulfanyl)propane?
The canonical SMILES for 2-hydroperoxy-1-(trioxidanylsulfanyl)propane is CC(CSOOO)OO.
What is the InChIKey of 2-hydroperoxy-1-(trioxidanylsulfanyl)propane?
The InChIKey is HWDGPQNFOGCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S/c1-3(6-4)2-9-8-7-5/h3-5H,2H2,1H3.
What are the key properties of 2-hydroperoxy-1-(trioxidanylsulfanyl)propane?
2-hydroperoxy-1-(trioxidanylsulfanyl)propane has a molecular weight of 156.16 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-1-(trioxidanylsulfanyl)propane is sourced from PubChem (CID 89072658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).