O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine

C9H9NO3S — CID 117194302

IUPACO-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
SMILESNOCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO3S/c10-13-6-8-5-7-3-1-2-4-9(7)14(8,11)12/h1-5H,6,10H2
InChIKeyRXJDZXMBOPSWDW-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.71
Rot. Bonds2

About O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine

O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine (PubChem CID 117194302) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
PubChem CID117194302
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC NameO-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
SMILESNOCC1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C9H9NO3S/c10-13-6-8-5-7-3-1-2-4-9(7)14(8,11)12/h1-5H,6,10H2
InChIKeyRXJDZXMBOPSWDW-UHFFFAOYSA-N
XLogP0.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine?
The IUPAC name of O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine (CID 117194302) is O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine is NOCC1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine?
The InChIKey is RXJDZXMBOPSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-13-6-8-5-7-3-1-2-4-9(7)14(8,11)12/h1-5H,6,10H2.
What are the key properties of O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine?
O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine has a molecular weight of 211.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine is sourced from PubChem (CID 117194302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).