1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene

C9H12N2O2S — CID 67564483

IUPAC1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene
SMILESC=C(NS(=O)ON)c1ccc(C)cc1
InChIInChI=1S/C9H12N2O2S/c1-7-3-5-9(6-4-7)8(2)11-14(12)13-10/h3-6,11H,2,10H2,1H3
InChIKeyHRWCAGIWNYBHMX-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.02
Rot. Bonds4

About 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene

1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene (PubChem CID 67564483) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene
PubChem CID67564483
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene
SMILESC=C(NS(=O)ON)c1ccc(C)cc1
InChIInChI=1S/C9H12N2O2S/c1-7-3-5-9(6-4-7)8(2)11-14(12)13-10/h3-6,11H,2,10H2,1H3
InChIKeyHRWCAGIWNYBHMX-UHFFFAOYSA-N
XLogP1.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene?
The IUPAC name of 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene (CID 67564483) is 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene?
The canonical SMILES for 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene is C=C(NS(=O)ON)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene?
The InChIKey is HRWCAGIWNYBHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7-3-5-9(6-4-7)8(2)11-14(12)13-10/h3-6,11H,2,10H2,1H3.
What are the key properties of 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene?
1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene has a molecular weight of 212.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminooxysulfinylamino)ethenyl]-4-methylbenzene is sourced from PubChem (CID 67564483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).