4-aminooxy-5-(benzenesulfinyl)pentan-2-one

C11H15NO3S — CID 23531598

IUPAC4-aminooxy-5-(benzenesulfinyl)pentan-2-one
SMILESCC(=O)CC(CS(=O)c1ccccc1)ON
InChIInChI=1S/C11H15NO3S/c1-9(13)7-10(15-12)8-16(14)11-5-3-2-4-6-11/h2-6,10H,7-8,12H2,1H3
InChIKeyHSCNQSACKYSWKV-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.03
Rot. Bonds6

About 4-aminooxy-5-(benzenesulfinyl)pentan-2-one

4-aminooxy-5-(benzenesulfinyl)pentan-2-one (PubChem CID 23531598) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-aminooxy-5-(benzenesulfinyl)pentan-2-one.

Molecular Properties

Compound Name4-aminooxy-5-(benzenesulfinyl)pentan-2-one
PubChem CID23531598
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-aminooxy-5-(benzenesulfinyl)pentan-2-one
SMILESCC(=O)CC(CS(=O)c1ccccc1)ON
InChIInChI=1S/C11H15NO3S/c1-9(13)7-10(15-12)8-16(14)11-5-3-2-4-6-11/h2-6,10H,7-8,12H2,1H3
InChIKeyHSCNQSACKYSWKV-UHFFFAOYSA-N
XLogP1.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-5-(benzenesulfinyl)pentan-2-one?
The IUPAC name of 4-aminooxy-5-(benzenesulfinyl)pentan-2-one (CID 23531598) is 4-aminooxy-5-(benzenesulfinyl)pentan-2-one.
What is the SMILES notation for 4-aminooxy-5-(benzenesulfinyl)pentan-2-one?
The canonical SMILES for 4-aminooxy-5-(benzenesulfinyl)pentan-2-one is CC(=O)CC(CS(=O)c1ccccc1)ON.
What is the InChIKey of 4-aminooxy-5-(benzenesulfinyl)pentan-2-one?
The InChIKey is HSCNQSACKYSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9(13)7-10(15-12)8-16(14)11-5-3-2-4-6-11/h2-6,10H,7-8,12H2,1H3.
What are the key properties of 4-aminooxy-5-(benzenesulfinyl)pentan-2-one?
4-aminooxy-5-(benzenesulfinyl)pentan-2-one has a molecular weight of 241.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-5-(benzenesulfinyl)pentan-2-one is sourced from PubChem (CID 23531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).