2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid

C11H9BrO3S — CID 91335945

IUPAC2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
SMILESCSc1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO3S/c1-16-11-7-4-6(12)2-3-8(7)15-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyDSJNZHORHHUOKZ-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.54
Rot. Bonds3

About 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid

2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid (PubChem CID 91335945) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
PubChem CID91335945
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Name2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
SMILESCSc1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO3S/c1-16-11-7-4-6(12)2-3-8(7)15-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyDSJNZHORHHUOKZ-UHFFFAOYSA-N
XLogP3.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid 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-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid (CID 91335945) is 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid is CSc1c(CC(=O)O)oc2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid?
The InChIKey is DSJNZHORHHUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c1-16-11-7-4-6(12)2-3-8(7)15-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid?
2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid has a molecular weight of 301.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 91335945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).