2-(1-benzofuran-2-ylsulfanyl)propanoic acid

C11H10O3S — CID 119090181

IUPAC2-(1-benzofuran-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H10O3S/c1-7(11(12)13)15-10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13)
InChIKeyDEYBVMOBSPNFQN-UHFFFAOYSA-N
MW222.26 g/mol
LogP3.00
Rot. Bonds3

About 2-(1-benzofuran-2-ylsulfanyl)propanoic acid

2-(1-benzofuran-2-ylsulfanyl)propanoic acid (PubChem CID 119090181) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylsulfanyl)propanoic acid
PubChem CID119090181
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-(1-benzofuran-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C11H10O3S/c1-7(11(12)13)15-10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13)
InChIKeyDEYBVMOBSPNFQN-UHFFFAOYSA-N
XLogP3.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzofuran-2-ylsulfanyl)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 2-(1-benzofuran-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(1-benzofuran-2-ylsulfanyl)propanoic acid (CID 119090181) is 2-(1-benzofuran-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1-benzofuran-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1-benzofuran-2-ylsulfanyl)propanoic acid is CC(Sc1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-(1-benzofuran-2-ylsulfanyl)propanoic acid?
The InChIKey is DEYBVMOBSPNFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-7(11(12)13)15-10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13).
What are the key properties of 2-(1-benzofuran-2-ylsulfanyl)propanoic acid?
2-(1-benzofuran-2-ylsulfanyl)propanoic acid has a molecular weight of 222.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 119090181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).