8-(Octylthio)theobromine
TL;DR: 8-(Octylthio)theobromine (CAS 74039-57-9) is a chemical compound with molecular formula C15H24N4O2S and molecular weight 324.162 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,7-dimethyl-8-octylsulfanylpurine-2,6-dione
Also Known As: 8-(Octylthio)theobromine, Theobromine, 8-(octylthio)-, 3,7-dimethyl-8-octylsulfanylpurine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(octylthio)-, 3,7-dimethyl-8-(octylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione
Technical Specifications
| Molecular Formula | C15H24N4O2S |
| Molecular Weight | 324.162 g/mol |
| XLogP | 3.6 |
| Topological Polar Surface Area (TPSA) | 92.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 324.162 Da |
| Heavy Atoms | 22 |
| Complexity | 407.0 |
| SMILES | CCCCCCCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C |
| InChIKey | SAPOKSCJFHTFLH-UHFFFAOYSA-N |
Chemical Property Profile of 8-(Octylthio)theobromine
Property Insights of 8-(Octylthio)theobromine
The XLogP value of 3.6 indicates that 8-(Octylthio)theobromine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Octylthio)theobromine. Following Lipinski's Rule of Five, 8-(Octylthio)theobromine 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 8-(Octylthio)theobromine?
The CAS number of 8-(Octylthio)theobromine is 74039-57-9.
What is the molecular formula of 8-(Octylthio)theobromine?
The molecular formula of 8-(Octylthio)theobromine is C15H24N4O2S.
What is the molecular weight of 8-(Octylthio)theobromine?
The molecular weight of 8-(Octylthio)theobromine is 324.162 g/mol.
Where can I buy 8-(Octylthio)theobromine?
You can request a quote for 8-(Octylthio)theobromine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 8-(Octylthio)theobromine?
Yes, CoreyChem provides custom synthesis services for 8-(Octylthio)theobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.