4-Mercaptocoumarin
TL;DR: 4-Mercaptocoumarin (CAS 22406-33-3) is a chemical compound with molecular formula C9H6O2S and molecular weight 178.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-sulfanylchromen-2-one
Also Known As: 4-mercaptocoumarin, 4-sulfanylchromen-2-one, 4-sulfanyl-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 4-mercapto-, 4-Mercapto-2H-1-benzopyran-2-one
| Molecular Formula | C9H6O2S |
|---|---|
| Molecular Weight | 178.01 g/mol |
| LogP | 2.0817 |
| Topological Polar Surface Area | 30.21 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 178.00885 |
| Heavy Atoms | 12 |
| Complexity | 473.15738 |
Chemical Identifiers
| CAS Number | 22406-33-3 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CC(=O)O2)S |
Product Overview
4-Mercaptocoumarin (CAS 22406-33-3), with molecular formula C9H6O2S and molecular weight 178.01 g/mol. IUPAC: 4-sulfanylchromen-2-one.
Chemical Property Profile of 4-Mercaptocoumarin
Property Insights of 4-Mercaptocoumarin
The XLogP value of 2.0817 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Mercaptocoumarin. With a topological polar surface area (TPSA) of 30.21 Ų, 4-Mercaptocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Mercaptocoumarin has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Mercaptocoumarin?
The CAS number of 4-Mercaptocoumarin is 22406-33-3.
What is the molecular formula of 4-Mercaptocoumarin?
The molecular formula of 4-Mercaptocoumarin is C9H6O2S.
What is the molecular weight of 4-Mercaptocoumarin?
The molecular weight of 4-Mercaptocoumarin is 178.01 g/mol.
Where can I buy 4-Mercaptocoumarin?
You can request a quote for 4-Mercaptocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Mercaptocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 4-Mercaptocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.