2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol

C10H9BrO3S — CID 117120170

IUPAC2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
SMILESO=S1(=O)C(CCO)=Cc2c(Br)cccc21
InChIInChI=1S/C10H9BrO3S/c11-9-2-1-3-10-8(9)6-7(4-5-12)15(10,13)14/h1-3,6,12H,4-5H2
InChIKeyFEHPTSWBNWZTKJ-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol

2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol (PubChem CID 117120170) has the molecular formula C10H9BrO3S and a molecular weight of 289.15 g/mol. Its IUPAC name is 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
PubChem CID117120170
Molecular FormulaC10H9BrO3S
Molecular Weight289.15 g/mol
Exact Mass287.95
IUPAC Name2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
SMILESO=S1(=O)C(CCO)=Cc2c(Br)cccc21
InChIInChI=1S/C10H9BrO3S/c11-9-2-1-3-10-8(9)6-7(4-5-12)15(10,13)14/h1-3,6,12H,4-5H2
InChIKeyFEHPTSWBNWZTKJ-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol?
The IUPAC name of 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol (CID 117120170) is 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol?
The canonical SMILES for 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol is O=S1(=O)C(CCO)=Cc2c(Br)cccc21.
What is the InChIKey of 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol?
The InChIKey is FEHPTSWBNWZTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3S/c11-9-2-1-3-10-8(9)6-7(4-5-12)15(10,13)14/h1-3,6,12H,4-5H2.
What are the key properties of 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol?
2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol has a molecular weight of 289.15 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol is sourced from PubChem (CID 117120170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).