O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine

C9H8BrNO3S — CID 117196237

IUPACO-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine
SMILESNOCC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO3S/c10-7-1-2-8-6(4-14-11)5-15(12,13)9(8)3-7/h1-3,5H,4,11H2
InChIKeyVKFJGNGTHZOBQK-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.47
Rot. Bonds2

About O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine

O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine (PubChem CID 117196237) has the molecular formula C9H8BrNO3S and a molecular weight of 290.14 g/mol. Its IUPAC name is O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine
PubChem CID117196237
Molecular FormulaC9H8BrNO3S
Molecular Weight290.14 g/mol
Exact Mass288.94
IUPAC NameO-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine
SMILESNOCC1=CS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO3S/c10-7-1-2-8-6(4-14-11)5-15(12,13)9(8)3-7/h1-3,5H,4,11H2
InChIKeyVKFJGNGTHZOBQK-UHFFFAOYSA-N
XLogP1.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]methyl]hydroxylamine
CID 117196106
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196249
2-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)propan-1-amine
CID 117121991
3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
CID 84799515
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
3-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117195547
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815
O-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 20595379
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one
CID 160835942
3,7-dibromo-5,5-dimethyldibenzothiophene
CID 146356928

Frequently Asked Questions

What is the IUPAC name of O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine?
The IUPAC name of O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine (CID 117196237) is O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine is NOCC1=CS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine?
The InChIKey is VKFJGNGTHZOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3S/c10-7-1-2-8-6(4-14-11)5-15(12,13)9(8)3-7/h1-3,5H,4,11H2.
What are the key properties of O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine?
O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine has a molecular weight of 290.14 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)methyl]hydroxylamine is sourced from PubChem (CID 117196237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).