N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide

C9H7NO3S2 — CID 21140548

IUPACN-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide
SMILESO=c1scc(-c2ccc([NH+]([O-])O)cc2)s1
InChIInChI=1S/C9H7NO3S2/c11-9-14-5-8(15-9)6-1-3-7(4-2-6)10(12)13/h1-5,10,12H
InChIKeyDSSOZSMXQAIWPW-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.24
Rot. Bonds2

About N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide

N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide (PubChem CID 21140548) has the molecular formula C9H7NO3S2 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide
PubChem CID21140548
Molecular FormulaC9H7NO3S2
Molecular Weight241.29 g/mol
Exact Mass240.99
IUPAC NameN-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide
SMILESO=c1scc(-c2ccc([NH+]([O-])O)cc2)s1
InChIInChI=1S/C9H7NO3S2/c11-9-14-5-8(15-9)6-1-3-7(4-2-6)10(12)13/h1-5,10,12H
InChIKeyDSSOZSMXQAIWPW-UHFFFAOYSA-N
XLogP1.24
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.24
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 N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide?
The IUPAC name of N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide (CID 21140548) is N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide is O=c1scc(-c2ccc([NH+]([O-])O)cc2)s1.
What is the InChIKey of N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide?
The InChIKey is DSSOZSMXQAIWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S2/c11-9-14-5-8(15-9)6-1-3-7(4-2-6)10(12)13/h1-5,10,12H.
What are the key properties of N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide?
N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide has a molecular weight of 241.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(2-oxo-1,3-dithiol-4-yl)benzeneamine oxide is sourced from PubChem (CID 21140548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).