8-(Butylthio)theobromine
TL;DR: 8-(Butylthio)theobromine (CAS 74039-56-8) 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-3,7-dimethylpurine-2,6-dione
Also Known As: 8-(Butylthio)theobromine, Theobromine, 8-(butylthio)-, 8-butylsulfanyl-3,7-dimethylpurine-2,6-dione, 1H-Purine-2,6-dione, 8-(butylthio)-3,7-dihydro-3,7-dimethyl-, 8- -3,7-dimethyl-1H-purine-2,6 -dione
Technical Specifications
| Molecular Formula | C11H16N4O2S |
| Molecular Weight | 268.0994 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 92.5 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(N1C)C(=O)NC(=O)N2C |
| InChIKey | BBNSRDNKKYPSNA-UHFFFAOYSA-N |
Chemical Property Profile of 8-(Butylthio)theobromine
Property Insights of 8-(Butylthio)theobromine
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-(Butylthio)theobromine. The TPSA of 92.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Butylthio)theobromine. Following Lipinski's Rule of Five, 8-(Butylthio)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-(Butylthio)theobromine?
The CAS number of 8-(Butylthio)theobromine is 74039-56-8.
What is the molecular formula of 8-(Butylthio)theobromine?
The molecular formula of 8-(Butylthio)theobromine is C11H16N4O2S.
What is the molecular weight of 8-(Butylthio)theobromine?
The molecular weight of 8-(Butylthio)theobromine is 268.0994 g/mol.
Where can I buy 8-(Butylthio)theobromine?
You can request a quote for 8-(Butylthio)theobromine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 8-(Butylthio)theobromine?
Yes, CoreyChem provides custom synthesis services for 8-(Butylthio)theobromine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.