(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine

C8H9NO2S — CID 88683589

IUPAC(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine
SMILESO=S(C/C=N/O)c1ccccc1
InChIInChI=1S/C8H9NO2S/c10-9-6-7-12(11)8-4-2-1-3-5-8/h1-6,10H,7H2/b9-6+
InChIKeyXMDMNCQQHABVLE-RMKNXTFCSA-N
MW183.23 g/mol
LogP1.25
Rot. Bonds3

About (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine

(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine (PubChem CID 88683589) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine
PubChem CID88683589
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine
SMILESO=S(C/C=N/O)c1ccccc1
InChIInChI=1S/C8H9NO2S/c10-9-6-7-12(11)8-4-2-1-3-5-8/h1-6,10H,7H2/b9-6+
InChIKeyXMDMNCQQHABVLE-RMKNXTFCSA-N
XLogP1.25
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine (CID 88683589) is (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine is O=S(C/C=N/O)c1ccccc1.
What is the InChIKey of (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine?
The InChIKey is XMDMNCQQHABVLE-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-9-6-7-12(11)8-4-2-1-3-5-8/h1-6,10H,7H2/b9-6+.
What are the key properties of (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine?
(NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine has a molecular weight of 183.23 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(benzenesulfinyl)ethylidene]hydroxylamine is sourced from PubChem (CID 88683589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).