8-(Methylthio)theophylline
TL;DR: 8-(Methylthio)theophylline (CAS 21181-94-2) is a chemical compound with molecular formula C8H10N4O2S and molecular weight 226.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-methylsulfanyl-7H-purine-2,6-dione
Also Known As: 8-(methylthio)theophylline, 8-Methylthiotheophyline, 8-(Methylthio)theophyline, 8-methylmercaptotheophylline, 1,3-dimethyl-8-methylsulfanyl-7H-purine-2,6-dione
| Molecular Formula | C8H10N4O2S |
|---|---|
| Molecular Weight | 226.05 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 94.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.05244 |
| Heavy Atoms | 15 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 21181-94-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC |
| InChIKey | RLOPOZUJNIRHCF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
8-(Methylthio)theophylline (CAS 21181-94-2), with molecular formula C8H10N4O2S and molecular weight 226.05 g/mol. IUPAC: 1,3-dimethyl-8-methylsulfanyl-7H-purine-2,6-dione.
Chemical Property Profile of 8-(Methylthio)theophylline
Property Insights of 8-(Methylthio)theophylline
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(Methylthio)theophylline. The TPSA of 94.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Methylthio)theophylline. Following Lipinski's Rule of Five, 8-(Methylthio)theophylline has 1 hydrogen bond donor(s) and 4 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-(Methylthio)theophylline?
The CAS number of 8-(Methylthio)theophylline is 21181-94-2.
What is the molecular formula of 8-(Methylthio)theophylline?
The molecular formula of 8-(Methylthio)theophylline is C8H10N4O2S.
What is the molecular weight of 8-(Methylthio)theophylline?
The molecular weight of 8-(Methylthio)theophylline is 226.05 g/mol.
Where can I buy 8-(Methylthio)theophylline?
You can request a quote for 8-(Methylthio)theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Methylthio)theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(Methylthio)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.