1-ethylperoxy-3-methylsulfanylpropan-2-one

C6H12O3S — CID 88954900

IUPAC1-ethylperoxy-3-methylsulfanylpropan-2-one
SMILESCCOOCC(=O)CSC
InChIInChI=1S/C6H12O3S/c1-3-8-9-4-6(7)5-10-2/h3-5H2,1-2H3
InChIKeyPARRUPYDTZWDGG-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.89
Rot. Bonds6

About 1-ethylperoxy-3-methylsulfanylpropan-2-one

1-ethylperoxy-3-methylsulfanylpropan-2-one (PubChem CID 88954900) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-ethylperoxy-3-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-ethylperoxy-3-methylsulfanylpropan-2-one
PubChem CID88954900
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-ethylperoxy-3-methylsulfanylpropan-2-one
SMILESCCOOCC(=O)CSC
InChIInChI=1S/C6H12O3S/c1-3-8-9-4-6(7)5-10-2/h3-5H2,1-2H3
InChIKeyPARRUPYDTZWDGG-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylperoxy-3-methylsulfanylpropan-2-one?
The IUPAC name of 1-ethylperoxy-3-methylsulfanylpropan-2-one (CID 88954900) is 1-ethylperoxy-3-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-ethylperoxy-3-methylsulfanylpropan-2-one?
The canonical SMILES for 1-ethylperoxy-3-methylsulfanylpropan-2-one is CCOOCC(=O)CSC.
What is the InChIKey of 1-ethylperoxy-3-methylsulfanylpropan-2-one?
The InChIKey is PARRUPYDTZWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-8-9-4-6(7)5-10-2/h3-5H2,1-2H3.
What are the key properties of 1-ethylperoxy-3-methylsulfanylpropan-2-one?
1-ethylperoxy-3-methylsulfanylpropan-2-one has a molecular weight of 164.23 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxy-3-methylsulfanylpropan-2-one is sourced from PubChem (CID 88954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).