Theophylline, 8-mercapto-2-thio-
TL;DR: Theophylline, 8-mercapto-2-thio- (CAS 1784-68-5) 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-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one
Also Known As: 2-Thio-8-mercaptotheophylline, Theophylline, 8-mercapto-2-thio-, 8-Mercapto-thiotheophyllin, NCIOpen2_005944, 8-MERCAPTO-2-THIOTHEOPHYLLINE
| 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 | 1784-68-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=S)N2 |
Product Overview
Theophylline, 8-mercapto-2-thio- (CAS 1784-68-5), with molecular formula C7H8N4OS2 and molecular weight 228.01 g/mol. IUPAC: 1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one.
Chemical Property Profile of Theophylline, 8-mercapto-2-thio-
Property Insights of Theophylline, 8-mercapto-2-thio-
The XLogP value of 0.99218 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-mercapto-2-thio-. With a topological polar surface area (TPSA) of 58.51 Ų, Theophylline, 8-mercapto-2-thio- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Theophylline, 8-mercapto-2-thio- 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 Theophylline, 8-mercapto-2-thio-?
The CAS number of Theophylline, 8-mercapto-2-thio- is 1784-68-5.
What is the molecular formula of Theophylline, 8-mercapto-2-thio-?
The molecular formula of Theophylline, 8-mercapto-2-thio- is C7H8N4OS2.
What is the molecular weight of Theophylline, 8-mercapto-2-thio-?
The molecular weight of Theophylline, 8-mercapto-2-thio- is 228.01 g/mol.
Where can I buy Theophylline, 8-mercapto-2-thio-?
You can request a quote for Theophylline, 8-mercapto-2-thio- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-mercapto-2-thio-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-mercapto-2-thio- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.