2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one

C8H6Br2OS — CID 59889175

IUPAC2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCCc2c1sc(Br)c2Br
InChIInChI=1S/C8H6Br2OS/c9-6-4-2-1-3-5(11)7(4)12-8(6)10/h1-3H2
InChIKeyNWPIFQZDQYSXJY-UHFFFAOYSA-N
MW310.01 g/mol
LogP3.79
Rot. Bonds

About 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one

2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 59889175) has the molecular formula C8H6Br2OS and a molecular weight of 310.01 g/mol. Its IUPAC name is 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID59889175
Molecular FormulaC8H6Br2OS
Molecular Weight310.01 g/mol
Exact Mass307.85
IUPAC Name2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCCc2c1sc(Br)c2Br
InChIInChI=1S/C8H6Br2OS/c9-6-4-2-1-3-5(11)7(4)12-8(6)10/h1-3H2
InChIKeyNWPIFQZDQYSXJY-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.01
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-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 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one (CID 59889175) is 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one is O=C1CCCc2c1sc(Br)c2Br.
What is the InChIKey of 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is NWPIFQZDQYSXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2OS/c9-6-4-2-1-3-5(11)7(4)12-8(6)10/h1-3H2.
What are the key properties of 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one?
2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 310.01 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 59889175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).