6-bromo-1-benzothiophen-3-one

C8H5BrOS — CID 58731164

IUPAC6-bromo-1-benzothiophen-3-one
SMILESO=C1CSc2cc(Br)ccc21
InChIInChI=1S/C8H5BrOS/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2
InChIKeyPXTJRMBKUHUCIZ-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.74
Rot. Bonds

About 6-bromo-1-benzothiophen-3-one

6-bromo-1-benzothiophen-3-one (PubChem CID 58731164) has the molecular formula C8H5BrOS and a molecular weight of 229.10 g/mol. Its IUPAC name is 6-bromo-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-1-benzothiophen-3-one
PubChem CID58731164
Molecular FormulaC8H5BrOS
Molecular Weight229.10 g/mol
Exact Mass227.92
IUPAC Name6-bromo-1-benzothiophen-3-one
SMILESO=C1CSc2cc(Br)ccc21
InChIInChI=1S/C8H5BrOS/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2
InChIKeyPXTJRMBKUHUCIZ-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-Bromo-2,3-dihydro-1-benzothiophen-3-one
CID 10799399
2,3-Dihydro-1-benzothiophen-3-one
CID 10986413
3-bromo-9H-thioxanthen-9-one
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3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
2-Bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-one
CID 616070
6-Bromobenzo[b]thiophene-2-carbaldehyde
CID 56832309
6-Bromo-1-benzothiophene-3-carbaldehyde
CID 71743435
1-(4-Bromophenyl)-2-(ethylsulfanyl)ethan-1-one
CID 43801944
1-(4-Bromophenyl)-2-phenylthioethan-1-one
CID 4224626
(2E,4E)-5-(4-bromophenyl)-1-thiophen-2-ylpenta-2,4-dien-1-one
CID 177901379

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-1-benzothiophen-3-one (CID 58731164) is 6-bromo-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-1-benzothiophen-3-one is O=C1CSc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-benzothiophen-3-one?
The InChIKey is PXTJRMBKUHUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrOS/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2.
What are the key properties of 6-bromo-1-benzothiophen-3-one?
6-bromo-1-benzothiophen-3-one has a molecular weight of 229.10 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-benzothiophen-3-one is sourced from PubChem (CID 58731164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).