![5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid structure](/static/products/1092/109218-98-6.webp)
5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid
TL;DR: 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid (CAS 109218-98-6) is a chemical compound with molecular formula C13H11NO3S and molecular weight 261.04596 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-(2-cyanoethylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
Also Known As: CBKinase1_007616, CBKinase1_020016, BAS 04207534, 5-[(2-cyanoethylthio)methyl]-2-benzofurancarboxylic acid, 5-(2-cyanoethylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
Technical Specifications
| Molecular Formula | C13H11NO3S |
| Molecular Weight | 261.04596 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 99.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 261.04596 Da |
| Heavy Atoms | 18 |
| Complexity | 351.0 |
| SMILES | C1=CC2=C(C=C1CSCCC#N)C=C(O2)C(=O)O |
| InChIKey | JEPRUQPUBMTDSJ-UHFFFAOYSA-N |
Chemical Property Profile of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid
Property Insights of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid. The TPSA of 99.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid. Following Lipinski's Rule of Five, 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid?
The CAS number of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid is 109218-98-6.
What is the molecular formula of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid?
The molecular formula of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid is C13H11NO3S.
What is the molecular weight of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid?
The molecular weight of 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid is 261.04596 g/mol.
Where can I buy 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid?
You can request a quote for 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid?
Yes, CoreyChem provides custom synthesis services for 5-[(2-Cyanoethylthio)methyl]-2-benzofurancarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.