1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone

C10H7BrO3S — CID 117196747

IUPAC1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C10H7BrO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3
InChIKeyWASKSSPOJYWEMT-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.17
Rot. Bonds1

About 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone

1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone (PubChem CID 117196747) has the molecular formula C10H7BrO3S and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone
PubChem CID117196747
Molecular FormulaC10H7BrO3S
Molecular Weight287.13 g/mol
Exact Mass285.93
IUPAC Name1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C10H7BrO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3
InChIKeyWASKSSPOJYWEMT-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196743
1-(7-chloro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196745
1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
CID 117196491
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117196783
4,6-dibromodibenzothiophene 5,5-dioxide
CID 162349580
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096
10-bromo-2-methyl-4-phenyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
CID 166510978
2-(2-methyl-1,1-dioxo-1-benzothiophen-7-yl)propanoic acid
CID 117205198
2-(7-hydroxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117197066
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
2-bromophenol;propan-2-one
CID 157131819

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone (CID 117196747) is 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone is CC(=O)C1=Cc2cccc(Br)c2S1(=O)=O.
What is the InChIKey of 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
The InChIKey is WASKSSPOJYWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3S/c1-6(12)9-5-7-3-2-4-8(11)10(7)15(9,13)14/h2-5H,1H3.
What are the key properties of 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone?
1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone has a molecular weight of 287.13 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 117196747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).