6-bromo-3H-1-benzothiophen-2-one

C8H5BrOS — CID 58074036

IUPAC6-bromo-3H-1-benzothiophen-2-one
SMILESO=C1Cc2ccc(Br)cc2S1
InChIInChI=1S/C8H5BrOS/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2
InChIKeyYZHKVMLBNXUNPE-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.62
Rot. Bonds

About 6-bromo-3H-1-benzothiophen-2-one

6-bromo-3H-1-benzothiophen-2-one (PubChem CID 58074036) has the molecular formula C8H5BrOS and a molecular weight of 229.10 g/mol. Its IUPAC name is 6-bromo-3H-1-benzothiophen-2-one.

Molecular Properties

Compound Name6-bromo-3H-1-benzothiophen-2-one
PubChem CID58074036
Molecular FormulaC8H5BrOS
Molecular Weight229.10 g/mol
Exact Mass227.92
IUPAC Name6-bromo-3H-1-benzothiophen-2-one
SMILESO=C1Cc2ccc(Br)cc2S1
InChIInChI=1S/C8H5BrOS/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2
InChIKeyYZHKVMLBNXUNPE-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3H-1-benzothiophen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3H-1-benzothiophen-2-one?
The IUPAC name of 6-bromo-3H-1-benzothiophen-2-one (CID 58074036) is 6-bromo-3H-1-benzothiophen-2-one.
What is the SMILES notation for 6-bromo-3H-1-benzothiophen-2-one?
The canonical SMILES for 6-bromo-3H-1-benzothiophen-2-one is O=C1Cc2ccc(Br)cc2S1.
What is the InChIKey of 6-bromo-3H-1-benzothiophen-2-one?
The InChIKey is YZHKVMLBNXUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrOS/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2.
What are the key properties of 6-bromo-3H-1-benzothiophen-2-one?
6-bromo-3H-1-benzothiophen-2-one has a molecular weight of 229.10 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3H-1-benzothiophen-2-one is sourced from PubChem (CID 58074036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).