6-bromo-5-fluoro-1-benzothiophene-2,3-dione

C8H2BrFO2S — CID 67983799

IUPAC6-bromo-5-fluoro-1-benzothiophene-2,3-dione
SMILESO=C1Sc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C8H2BrFO2S/c9-4-2-6-3(1-5(4)10)7(11)8(12)13-6/h1-2H
InChIKeyMGNQBFCYSJMUQW-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.40
Rot. Bonds

About 6-bromo-5-fluoro-1-benzothiophene-2,3-dione

6-bromo-5-fluoro-1-benzothiophene-2,3-dione (PubChem CID 67983799) has the molecular formula C8H2BrFO2S and a molecular weight of 261.07 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-benzothiophene-2,3-dione.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-benzothiophene-2,3-dione
PubChem CID67983799
Molecular FormulaC8H2BrFO2S
Molecular Weight261.07 g/mol
Exact Mass259.89
IUPAC Name6-bromo-5-fluoro-1-benzothiophene-2,3-dione
SMILESO=C1Sc2cc(Br)c(F)cc2C1=O
InChIInChI=1S/C8H2BrFO2S/c9-4-2-6-3(1-5(4)10)7(11)8(12)13-6/h1-2H
InChIKeyMGNQBFCYSJMUQW-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-5-fluoro-1-benzothiophene-2,3-dione 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-5-fluoro-1-benzothiophene-2,3-dione?
The IUPAC name of 6-bromo-5-fluoro-1-benzothiophene-2,3-dione (CID 67983799) is 6-bromo-5-fluoro-1-benzothiophene-2,3-dione.
What is the SMILES notation for 6-bromo-5-fluoro-1-benzothiophene-2,3-dione?
The canonical SMILES for 6-bromo-5-fluoro-1-benzothiophene-2,3-dione is O=C1Sc2cc(Br)c(F)cc2C1=O.
What is the InChIKey of 6-bromo-5-fluoro-1-benzothiophene-2,3-dione?
The InChIKey is MGNQBFCYSJMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrFO2S/c9-4-2-6-3(1-5(4)10)7(11)8(12)13-6/h1-2H.
What are the key properties of 6-bromo-5-fluoro-1-benzothiophene-2,3-dione?
6-bromo-5-fluoro-1-benzothiophene-2,3-dione has a molecular weight of 261.07 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-benzothiophene-2,3-dione is sourced from PubChem (CID 67983799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).