Theophylline, 8-butylthio-
TL;DR: Theophylline, 8-butylthio- (CAS 74039-66-0) is a chemical compound with molecular formula C11H16N4O2S and molecular weight 268.0994 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-butylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione
Also Known As: Theophylline, 8-butylthio-, 8-N-Butylthiotheophylline, 8-(Butylthio)theophyline, 8-butylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione, 8-(butylsulfanyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Technical Specifications
| Molecular Formula | C11H16N4O2S |
| Molecular Weight | 268.0994 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 94.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 268.0994 Da |
| Heavy Atoms | 18 |
| Complexity | 352.0 |
| SMILES | CCCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C |
| InChIKey | WVXHRPNRQMJLPT-UHFFFAOYSA-N |
Chemical Property Profile of Theophylline, 8-butylthio-
Property Insights of Theophylline, 8-butylthio-
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-butylthio-. The TPSA of 94.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 8-butylthio-. Following Lipinski's Rule of Five, Theophylline, 8-butylthio- 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 Theophylline, 8-butylthio-?
The CAS number of Theophylline, 8-butylthio- is 74039-66-0.
What is the molecular formula of Theophylline, 8-butylthio-?
The molecular formula of Theophylline, 8-butylthio- is C11H16N4O2S.
What is the molecular weight of Theophylline, 8-butylthio-?
The molecular weight of Theophylline, 8-butylthio- is 268.0994 g/mol.
Where can I buy Theophylline, 8-butylthio-?
You can request a quote for Theophylline, 8-butylthio- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theophylline, 8-butylthio-?
Yes, CoreyChem provides custom synthesis services for Theophylline, 8-butylthio- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.