8-Mercapto-6-thio-theophylline
TL;DR: 8-Mercapto-6-thio-theophylline (CAS 2006-51-1) is a chemical compound with molecular formula C7H8N4OS2 and molecular weight 228.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-6,8-bis(sulfanylidene)-7,9-dihydropurin-2-one
Also Known As: Theophylline, 8-mercapto-6-thio-, 6-Thio-8-mercaptotheophylline, 8-Mercapto-6-thio-theophylline, 8-MERCAPTO-6-THIOTHEOPHYLLINE, Uric acid,3-dimethyl-6,8-dithio-
| Molecular Formula | C7H8N4OS2 |
|---|---|
| Molecular Weight | 228.01 g/mol |
| LogP | 0.99218 |
| Topological Polar Surface Area | 58.51 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 228.01395 |
| Heavy Atoms | 14 |
| Complexity | 671.5253 |
Chemical Identifiers
| CAS Number | 2006-51-1 |
|---|---|
| SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(=S)N2 |
Product Overview
8-Mercapto-6-thio-theophylline (CAS 2006-51-1), with molecular formula C7H8N4OS2 and molecular weight 228.01 g/mol. IUPAC: 1,3-dimethyl-6,8-bis(sulfanylidene)-7,9-dihydropurin-2-one.
Chemical Property Profile of 8-Mercapto-6-thio-theophylline
Property Insights of 8-Mercapto-6-thio-theophylline
The XLogP value of 0.99218 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Mercapto-6-thio-theophylline. With a topological polar surface area (TPSA) of 58.51 Ų, 8-Mercapto-6-thio-theophylline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-Mercapto-6-thio-theophylline 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 8-Mercapto-6-thio-theophylline?
The CAS number of 8-Mercapto-6-thio-theophylline is 2006-51-1.
What is the molecular formula of 8-Mercapto-6-thio-theophylline?
The molecular formula of 8-Mercapto-6-thio-theophylline is C7H8N4OS2.
What is the molecular weight of 8-Mercapto-6-thio-theophylline?
The molecular weight of 8-Mercapto-6-thio-theophylline is 228.01 g/mol.
Where can I buy 8-Mercapto-6-thio-theophylline?
You can request a quote for 8-Mercapto-6-thio-theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Mercapto-6-thio-theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-Mercapto-6-thio-theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.