3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol

C9H11NO4S — CID 117202373

IUPAC3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
SMILESNOCC1CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C9H11NO4S/c10-14-4-6-5-15(12,13)9-2-1-7(11)3-8(6)9/h1-3,6,11H,4-5,10H2
InChIKeyFOEGDXNAXHQXHS-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.15
Rot. Bonds2

About 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol

3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol (PubChem CID 117202373) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
PubChem CID117202373
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
SMILESNOCC1CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C9H11NO4S/c10-14-4-6-5-15(12,13)9-2-1-7(11)3-8(6)9/h1-3,6,11H,4-5,10H2
InChIKeyFOEGDXNAXHQXHS-UHFFFAOYSA-N
XLogP0.15
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol?
The IUPAC name of 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol (CID 117202373) is 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol.
What is the SMILES notation for 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol?
The canonical SMILES for 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol is NOCC1CS(=O)(=O)c2ccc(O)cc21.
What is the InChIKey of 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol?
The InChIKey is FOEGDXNAXHQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c10-14-4-6-5-15(12,13)9-2-1-7(11)3-8(6)9/h1-3,6,11H,4-5,10H2.
What are the key properties of 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol?
3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol has a molecular weight of 229.26 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol is sourced from PubChem (CID 117202373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).