8-Methylthiocaffeine
TL;DR: 8-Methylthiocaffeine (CAS 6287-54-3) is a chemical compound with molecular formula C9H12N4O2S and molecular weight 240.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione
Also Known As: 8-Methylthiocaffeine, Caffeine, 8-(methylthio)-, 2-Quinolineacrylic acid, 8-(METHYLTHIO)CAFFEINE, METHYLTHIOCAFFEINE, 8-
| Molecular Formula | C9H12N4O2S |
|---|---|
| Molecular Weight | 240.07 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 83.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 240.0681 |
| Heavy Atoms | 16 |
| Complexity | 337.0 |
Chemical Identifiers
| CAS Number | 6287-54-3 |
|---|---|
| SMILES | CN1C2=C(N=C1SC)N(C(=O)N(C2=O)C)C |
| InChIKey | BWSVUTTVMCSWHS-UHFFFAOYSA-N |
Product Overview
8-Methylthiocaffeine (CAS 6287-54-3), with molecular formula C9H12N4O2S and molecular weight 240.07 g/mol. IUPAC: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione.
Chemical Property Profile of 8-Methylthiocaffeine
Property Insights of 8-Methylthiocaffeine
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-Methylthiocaffeine. The TPSA of 83.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-Methylthiocaffeine. Following Lipinski's Rule of Five, 8-Methylthiocaffeine has 0 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-Methylthiocaffeine?
The CAS number of 8-Methylthiocaffeine is 6287-54-3.
What is the molecular formula of 8-Methylthiocaffeine?
The molecular formula of 8-Methylthiocaffeine is C9H12N4O2S.
What is the molecular weight of 8-Methylthiocaffeine?
The molecular weight of 8-Methylthiocaffeine is 240.07 g/mol.
Where can I buy 8-Methylthiocaffeine?
You can request a quote for 8-Methylthiocaffeine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-Methylthiocaffeine?
Yes, KEHONG BIO provides custom synthesis services for 8-Methylthiocaffeine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.