1-(1-benzothiophen-2-yl)-2-bromopropan-1-one

C11H9BrOS — CID 142706834

IUPAC1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C11H9BrOS/c1-7(12)11(13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3
InChIKeyFUXJCSGNGRFVSA-UHFFFAOYSA-N
MW269.16 g/mol
LogP3.87
Rot. Bonds2

About 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one

1-(1-benzothiophen-2-yl)-2-bromopropan-1-one (PubChem CID 142706834) has the molecular formula C11H9BrOS and a molecular weight of 269.16 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
PubChem CID142706834
Molecular FormulaC11H9BrOS
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C11H9BrOS/c1-7(12)11(13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3
InChIKeyFUXJCSGNGRFVSA-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 53.87
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

1-(1-benzothiophen-2-yl)-2,2-dichloroethanone
CID 141104208
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-(1-benzothiophen-2-yl)-2-chloro-2-phenylethanone
CID 81236241
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
1-(1-benzothiophen-2-yl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 81242363
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508380

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one (CID 142706834) is 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one is CC(Br)C(=O)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one?
The InChIKey is FUXJCSGNGRFVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrOS/c1-7(12)11(13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one?
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one has a molecular weight of 269.16 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-bromopropan-1-one is sourced from PubChem (CID 142706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).