Caffeine, 8-mercapto-
TL;DR: Caffeine, 8-mercapto- (CAS 18000-89-0) is a chemical compound with molecular formula C8H10N4O2S and molecular weight 226.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione
Also Known As: 8-Mercaptocaffeine, CAFFEINE, 8-MERCAPTO-, 1H-Purine-2,6-dione, 3,7,8,9-tetrahydro-1,3,7-trimethyl-8-thioxo-, BAS 04300955, 1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione
| Molecular Formula | C8H10N4O2S |
|---|---|
| Molecular Weight | 226.05 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 88.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 226.05244 |
| Heavy Atoms | 15 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 18000-89-0 |
|---|---|
| SMILES | CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C |
| InChIKey | PBFGLXCHNDQITC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Caffeine, 8-mercapto- (CAS 18000-89-0), with molecular formula C8H10N4O2S and molecular weight 226.05 g/mol. IUPAC: 1,3,7-trimethyl-8-sulfanylidene-9H-purine-2,6-dione.
Chemical Property Profile of Caffeine, 8-mercapto-
Property Insights of Caffeine, 8-mercapto-
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Caffeine, 8-mercapto-. The TPSA of 88.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine, 8-mercapto-. Following Lipinski's Rule of Five, Caffeine, 8-mercapto- has 1 hydrogen bond donor(s) and 3 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 Caffeine, 8-mercapto-?
The CAS number of Caffeine, 8-mercapto- is 18000-89-0.
What is the molecular formula of Caffeine, 8-mercapto-?
The molecular formula of Caffeine, 8-mercapto- is C8H10N4O2S.
What is the molecular weight of Caffeine, 8-mercapto-?
The molecular weight of Caffeine, 8-mercapto- is 226.05 g/mol.
Where can I buy Caffeine, 8-mercapto-?
You can request a quote for Caffeine, 8-mercapto- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caffeine, 8-mercapto-?
Yes, KEHONG BIO provides custom synthesis services for Caffeine, 8-mercapto- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.