1-aminooxysulfanylbutan-2-one

C4H9NO2S — CID 173407487

IUPAC1-aminooxysulfanylbutan-2-one
SMILESCCC(=O)CSON
InChIInChI=1S/C4H9NO2S/c1-2-4(6)3-8-7-5/h2-3,5H2,1H3
InChIKeyQQXISAQVDRDFQF-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.50
Rot. Bonds4

About 1-aminooxysulfanylbutan-2-one

1-aminooxysulfanylbutan-2-one (PubChem CID 173407487) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 1-aminooxysulfanylbutan-2-one.

Molecular Properties

Compound Name1-aminooxysulfanylbutan-2-one
PubChem CID173407487
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name1-aminooxysulfanylbutan-2-one
SMILESCCC(=O)CSON
InChIInChI=1S/C4H9NO2S/c1-2-4(6)3-8-7-5/h2-3,5H2,1H3
InChIKeyQQXISAQVDRDFQF-UHFFFAOYSA-N
XLogP0.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-aminooxysulfanylbutan-2-one?
The IUPAC name of 1-aminooxysulfanylbutan-2-one (CID 173407487) is 1-aminooxysulfanylbutan-2-one.
What is the SMILES notation for 1-aminooxysulfanylbutan-2-one?
The canonical SMILES for 1-aminooxysulfanylbutan-2-one is CCC(=O)CSON.
What is the InChIKey of 1-aminooxysulfanylbutan-2-one?
The InChIKey is QQXISAQVDRDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-2-4(6)3-8-7-5/h2-3,5H2,1H3.
What are the key properties of 1-aminooxysulfanylbutan-2-one?
1-aminooxysulfanylbutan-2-one has a molecular weight of 135.19 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxysulfanylbutan-2-one is sourced from PubChem (CID 173407487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).