![6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione structure](/static/products/7811/781-18-0.webp)
6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione
TL;DR: 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione (CAS 781-18-0) is a chemical compound with molecular formula C12H7NO2S and molecular weight 229.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-sulfanylbenzo[de]isoquinoline-1,3-dione
Also Known As: 6-sulfanylbenzo[de]isoquinoline-1,3-dione, 6-Mercapto-1H-benz(de)isoquinoline-1,3(2H)-dione, 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione, 6-Sulfanyl-1H-benzo[de]isoquinoline-1,3(2H)-dione, RefChem:308672
| Molecular Formula | C12H7NO2S |
|---|---|
| Molecular Weight | 229.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 47.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 229.01974 |
| Heavy Atoms | 16 |
| Complexity | 344.0 |
Chemical Identifiers
| CAS Number | 781-18-0 |
|---|---|
| SMILES | C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)S |
| InChIKey | LDZKHMPZEWJCSJ-UHFFFAOYSA-N |
Product Overview
6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione (CAS 781-18-0), with molecular formula C12H7NO2S and molecular weight 229.02 g/mol. IUPAC: 6-sulfanylbenzo[de]isoquinoline-1,3-dione.
Chemical Property Profile of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione
Property Insights of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione. With a topological polar surface area (TPSA) of 47.2 Ų, 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione has 2 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 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione?
The CAS number of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione is 781-18-0.
What is the molecular formula of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione?
The molecular formula of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione is C12H7NO2S.
What is the molecular weight of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione?
The molecular weight of 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione is 229.02 g/mol.
Where can I buy 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione?
You can request a quote for 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 6-Mercapto-1H-benz[de]isoquinoline-1,3(2H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.