1-(5-bromo-1-benzothiophen-2-yl)ethanone

C10H7BrOS — CID 617837

IUPAC1-(5-bromo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H7BrOS/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
InChIKeyUAFOHXXTHOBOHP-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.87
Rot. Bonds1

About 1-(5-bromo-1-benzothiophen-2-yl)ethanone

1-(5-bromo-1-benzothiophen-2-yl)ethanone (PubChem CID 617837) has the molecular formula C10H7BrOS and a molecular weight of 255.14 g/mol. Its IUPAC name is 1-(5-bromo-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1-benzothiophen-2-yl)ethanone
PubChem CID617837
Molecular FormulaC10H7BrOS
Molecular Weight255.14 g/mol
Exact Mass253.94
IUPAC Name1-(5-bromo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1cc2cc(Br)ccc2s1
InChIInChI=1S/C10H7BrOS/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
InChIKeyUAFOHXXTHOBOHP-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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Related Compounds

5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
1-(5-bromo-1-benzothiophen-2-yl)-2,2-difluoroethanone
CID 171366176
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
CID 171366120
1-[5-(1-aminoethenyl)-1-benzothiophen-2-yl]ethanone;molecular hydrogen
CID 143033352
butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139559699
1-[5-(6-bromonaphthalen-2-yl)thiophen-2-yl]ethanone
CID 81259902
5-bromo-2-fluoro-1-benzothiophene
CID 70982915
2-(5-bromo-1-benzothiophen-2-yl)-2-hydroxyacetic acid
CID 115072073
1-(6-amino-1-benzothiophen-2-yl)ethanone
CID 82373112
5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide
CID 177147167
1-(5-bromothieno[2,3-b]thiophen-2-yl)ethanone
CID 133059394

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-bromo-1-benzothiophen-2-yl)ethanone (CID 617837) is 1-(5-bromo-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-bromo-1-benzothiophen-2-yl)ethanone is CC(=O)c1cc2cc(Br)ccc2s1.
What is the InChIKey of 1-(5-bromo-1-benzothiophen-2-yl)ethanone?
The InChIKey is UAFOHXXTHOBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3.
What are the key properties of 1-(5-bromo-1-benzothiophen-2-yl)ethanone?
1-(5-bromo-1-benzothiophen-2-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-2-yl)ethanone is sourced from PubChem (CID 617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).