1-(5-bromo-1-benzothiophen-3-yl)ethanone

C10H7BrOS — CID 617836

IUPAC1-(5-bromo-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1csc2ccc(Br)cc12
InChIInChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
InChIKeyIRGMTUHYELTYEG-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.87
Rot. Bonds1

About 1-(5-bromo-1-benzothiophen-3-yl)ethanone

1-(5-bromo-1-benzothiophen-3-yl)ethanone (PubChem CID 617836) has the molecular formula C10H7BrOS and a molecular weight of 255.14 g/mol. Its IUPAC name is 1-(5-bromo-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1-benzothiophen-3-yl)ethanone
PubChem CID617836
Molecular FormulaC10H7BrOS
Molecular Weight255.14 g/mol
Exact Mass253.94
IUPAC Name1-(5-bromo-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1csc2ccc(Br)cc12
InChIInChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
InChIKeyIRGMTUHYELTYEG-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-1-benzothiophen-3-yl)ethanone (CID 617836) is 1-(5-bromo-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-1-benzothiophen-3-yl)ethanone is CC(=O)c1csc2ccc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1-benzothiophen-3-yl)ethanone?
The InChIKey is IRGMTUHYELTYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3.
What are the key properties of 1-(5-bromo-1-benzothiophen-3-yl)ethanone?
1-(5-bromo-1-benzothiophen-3-yl)ethanone has a molecular weight of 255.14 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 617836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).