3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid

C11H9BrO3S — CID 91597953

IUPAC3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyXVVJBPAREIOSNX-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.76
Rot. Bonds4

About 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid

3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid (PubChem CID 91597953) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
PubChem CID91597953
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Name3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyXVVJBPAREIOSNX-UHFFFAOYSA-N
XLogP3.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic 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 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid (CID 91597953) is 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc(Br)c2occc2c1.
What is the InChIKey of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The InChIKey is XVVJBPAREIOSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14).
What are the key properties of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid has a molecular weight of 301.16 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91597953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).