1-(1-benzothiophen-3-yl)-2-bromoethanone

C10H7BrOS — CID 2776341

IUPAC1-(1-benzothiophen-3-yl)-2-bromoethanone
SMILESO=C(CBr)c1csc2ccccc12
InChIInChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKeyCKHWNGWAHFLCTJ-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.48
Rot. Bonds2

About 1-(1-benzothiophen-3-yl)-2-bromoethanone

1-(1-benzothiophen-3-yl)-2-bromoethanone (PubChem CID 2776341) has the molecular formula C10H7BrOS and a molecular weight of 255.14 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-bromoethanone
PubChem CID2776341
Molecular FormulaC10H7BrOS
Molecular Weight255.14 g/mol
Exact Mass253.94
IUPAC Name1-(1-benzothiophen-3-yl)-2-bromoethanone
SMILESO=C(CBr)c1csc2ccccc12
InChIInChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKeyCKHWNGWAHFLCTJ-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Acetylbenzothiophene
CID 89805
1-Benzothiophene-3-carbaldehyde
CID 227328
5-Bromo-1-benzothiophene-3-carbaldehyde
CID 7537499
2-Benzoylthiophene
CID 67262
3-Acetylbenzothiophene
CID 14316
1-Benzothiophene-7-carbaldehyde
CID 10702138
2-Acetyl-3-methylbenzo[b]thiophene
CID 519603
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
3-Bromo-1-benzothiophene-2-carbaldehyde
CID 12506014
(5-Bromo-2-thienyl)phenylmethanone
CID 298604
Benzo(b)thiophene-3-carbonyl chloride
CID 2776338
2-Bromo-1-benzothiophene-3-carbaldehyde
CID 12317268

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-bromoethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-bromoethanone (CID 2776341) is 1-(1-benzothiophen-3-yl)-2-bromoethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-bromoethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-bromoethanone is O=C(CBr)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-bromoethanone?
The InChIKey is CKHWNGWAHFLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-bromoethanone?
1-(1-benzothiophen-3-yl)-2-bromoethanone has a molecular weight of 255.14 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-bromoethanone is sourced from PubChem (CID 2776341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).