2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine

C10H10BrNO2S — CID 117196774

IUPAC2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
SMILESNCCC1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C10H10BrNO2S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,6H,4-5,12H2
InChIKeyJSQZTKKLHDWKEA-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.93
Rot. Bonds2

About 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine

2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine (PubChem CID 117196774) has the molecular formula C10H10BrNO2S and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
PubChem CID117196774
Molecular FormulaC10H10BrNO2S
Molecular Weight288.17 g/mol
Exact Mass286.96
IUPAC Name2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
SMILESNCCC1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C10H10BrNO2S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,6H,4-5,12H2
InChIKeyJSQZTKKLHDWKEA-UHFFFAOYSA-N
XLogP1.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine (CID 117196774) is 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine is NCCC1=Cc2cccc(Br)c2S1(=O)=O.
What is the InChIKey of 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The InChIKey is JSQZTKKLHDWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,6H,4-5,12H2.
What are the key properties of 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine has a molecular weight of 288.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 117196774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).