2-Thio-8-methylthiotheophylline
TL;DR: 2-Thio-8-methylthiotheophylline (CAS 1784-69-6) is a chemical compound with molecular formula C8H10N4OS2 and molecular weight 242.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-methylsulfanyl-2-sulfanylidene-7H-purin-6-one
Also Known As: 2-Thio-8-methylthiotheophylline, 8-Methylthio-2-thiotheophyllin, Theophylline, (8-methylthio)-2-thio-, Theophylline, 8-methylthio-2-thio-, KST-1B1186
| Molecular Formula | C8H10N4OS2 |
|---|---|
| Molecular Weight | 242.03 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 242.0296 |
| Heavy Atoms | 15 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 1784-69-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SC |
| InChIKey | YDGHQFFQQUAJHB-UHFFFAOYSA-N |
Product Overview
2-Thio-8-methylthiotheophylline (CAS 1784-69-6), with molecular formula C8H10N4OS2 and molecular weight 242.03 g/mol. IUPAC: 1,3-dimethyl-8-methylsulfanyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 2-Thio-8-methylthiotheophylline
Property Insights of 2-Thio-8-methylthiotheophylline
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Thio-8-methylthiotheophylline. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Thio-8-methylthiotheophylline. Following Lipinski's Rule of Five, 2-Thio-8-methylthiotheophylline 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 2-Thio-8-methylthiotheophylline?
The CAS number of 2-Thio-8-methylthiotheophylline is 1784-69-6.
What is the molecular formula of 2-Thio-8-methylthiotheophylline?
The molecular formula of 2-Thio-8-methylthiotheophylline is C8H10N4OS2.
What is the molecular weight of 2-Thio-8-methylthiotheophylline?
The molecular weight of 2-Thio-8-methylthiotheophylline is 242.03 g/mol.
Where can I buy 2-Thio-8-methylthiotheophylline?
You can request a quote for 2-Thio-8-methylthiotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Thio-8-methylthiotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 2-Thio-8-methylthiotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.