2-methylperoxysulfanylpropane

C4H10O2S — CID 59439308

IUPAC2-methylperoxysulfanylpropane
SMILESCOOSC(C)C
InChIInChI=1S/C4H10O2S/c1-4(2)7-6-5-3/h4H,1-3H3
InChIKeyRIIJXXZURUQACU-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.62
Rot. Bonds3

About 2-methylperoxysulfanylpropane

2-methylperoxysulfanylpropane (PubChem CID 59439308) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is 2-methylperoxysulfanylpropane.

Molecular Properties

Compound Name2-methylperoxysulfanylpropane
PubChem CID59439308
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Name2-methylperoxysulfanylpropane
SMILESCOOSC(C)C
InChIInChI=1S/C4H10O2S/c1-4(2)7-6-5-3/h4H,1-3H3
InChIKeyRIIJXXZURUQACU-UHFFFAOYSA-N
XLogP1.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylperoxysulfanylpropane?
The IUPAC name of 2-methylperoxysulfanylpropane (CID 59439308) is 2-methylperoxysulfanylpropane.
What is the SMILES notation for 2-methylperoxysulfanylpropane?
The canonical SMILES for 2-methylperoxysulfanylpropane is COOSC(C)C.
What is the InChIKey of 2-methylperoxysulfanylpropane?
The InChIKey is RIIJXXZURUQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-4(2)7-6-5-3/h4H,1-3H3.
What are the key properties of 2-methylperoxysulfanylpropane?
2-methylperoxysulfanylpropane has a molecular weight of 122.19 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxysulfanylpropane is sourced from PubChem (CID 59439308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).