S-((3,3-Dimethylbutyl)thio)theophylline
TL;DR: S-((3,3-Dimethylbutyl)thio)theophylline (CAS 74039-73-9) is a chemical compound with molecular formula C13H20N4O2S and molecular weight 296.1307 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: Theophylline, S-((3,3-dimethylbutyl)thio)-, S-((3,3-Dimethylbutyl)thio)theophylline, Theophylline,3-dimethylbutyl)thio]-, S-[(3,3-Dimethylbutyl)thio]theophylline, 8-[(3,3-dimethylbutyl)sulfanyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Technical Specifications
| Molecular Formula | C13H20N4O2S |
| Molecular Weight | 296.1307 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 94.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 296.1307 Da |
| Heavy Atoms | 20 |
| Complexity | 410.0 |
| SMILES | CC(C)(C)CCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C |
| InChIKey | OQFWJOAZXUKWJO-UHFFFAOYSA-N |
Chemical Property Profile of S-((3,3-Dimethylbutyl)thio)theophylline
Property Insights of S-((3,3-Dimethylbutyl)thio)theophylline
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-((3,3-Dimethylbutyl)thio)theophylline. The TPSA of 94.6 Ų falls within the moderate polarity range, balancing permeability and solubility for S-((3,3-Dimethylbutyl)thio)theophylline. Following Lipinski's Rule of Five, S-((3,3-Dimethylbutyl)thio)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
What is the CAS number of S-((3,3-Dimethylbutyl)thio)theophylline?
The CAS number of S-((3,3-Dimethylbutyl)thio)theophylline is 74039-73-9.
What is the molecular formula of S-((3,3-Dimethylbutyl)thio)theophylline?
The molecular formula of S-((3,3-Dimethylbutyl)thio)theophylline is C13H20N4O2S.
What is the molecular weight of S-((3,3-Dimethylbutyl)thio)theophylline?
The molecular weight of S-((3,3-Dimethylbutyl)thio)theophylline is 296.1307 g/mol.
Where can I buy S-((3,3-Dimethylbutyl)thio)theophylline?
You can request a quote for S-((3,3-Dimethylbutyl)thio)theophylline directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S-((3,3-Dimethylbutyl)thio)theophylline?
Yes, CoreyChem provides custom synthesis services for S-((3,3-Dimethylbutyl)thio)theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.