8-(Ethylthio)-2-thiotheophylline
TL;DR: 8-(Ethylthio)-2-thiotheophylline (CAS 4989-72-4) is a chemical compound with molecular formula C9H12N4OS2 and molecular weight 256.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-ethylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-ethylthio-2-thio-, 2-Thio-8-ethylthiotheophylline, 8-(Ethylthio)-2-thiotheophylline, NCIOpen2_006336, Theophylline, (8-ethylthio)-2-thio-
| Molecular Formula | C9H12N4OS2 |
|---|---|
| Molecular Weight | 256.05 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.04526 |
| Heavy Atoms | 16 |
| Complexity | 325.0 |
Chemical Identifiers
| CAS Number | 4989-72-4 |
|---|---|
| SMILES | CCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | FJJMWVUYANHDBE-UHFFFAOYSA-N |
Product Overview
8-(Ethylthio)-2-thiotheophylline (CAS 4989-72-4), with molecular formula C9H12N4OS2 and molecular weight 256.05 g/mol. IUPAC: 8-ethylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 8-(Ethylthio)-2-thiotheophylline
Property Insights of 8-(Ethylthio)-2-thiotheophylline
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(Ethylthio)-2-thiotheophylline. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Ethylthio)-2-thiotheophylline. Following Lipinski's Rule of Five, 8-(Ethylthio)-2-thiotheophylline 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-(Ethylthio)-2-thiotheophylline?
The CAS number of 8-(Ethylthio)-2-thiotheophylline is 4989-72-4.
What is the molecular formula of 8-(Ethylthio)-2-thiotheophylline?
The molecular formula of 8-(Ethylthio)-2-thiotheophylline is C9H12N4OS2.
What is the molecular weight of 8-(Ethylthio)-2-thiotheophylline?
The molecular weight of 8-(Ethylthio)-2-thiotheophylline is 256.05 g/mol.
Where can I buy 8-(Ethylthio)-2-thiotheophylline?
You can request a quote for 8-(Ethylthio)-2-thiotheophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Ethylthio)-2-thiotheophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(Ethylthio)-2-thiotheophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.