Theobromine, 8-((2-hydroxyethyl)thio)-
TL;DR: Theobromine, 8-((2-hydroxyethyl)thio)- (CAS 113512-14-4) is a chemical compound with molecular formula C9H12N4O3S and molecular weight 256.06302 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
8-(2-hydroxyethylsulfanyl)-3,7-dimethylpurine-2,6-dione
Also Known As: Theobromine, 8-((2-hydroxyethyl)thio)-, 8-((2-Hydroxyethyl)thio)theobromine, 4-26-00-02732 (Beilstein Handbook Reference), 8-(2-hydroxyethylsulfanyl)-3,7-dimethylpurine-2,6-dione, 1H-Purine-2,6-dione,3,7-dihydro-8-[(2-hydroxyethyl)thio]-3,7-dimethyl-
Technical Specifications
| Molecular Formula | C9H12N4O3S |
| Molecular Weight | 256.06302 g/mol |
| XLogP | -0.5 |
| Topological Polar Surface Area (TPSA) | 113.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 256.06302 Da |
| Heavy Atoms | 17 |
| Complexity | 340.0 |
| SMILES | CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C |
| InChIKey | ONYAHIBWAGPFSO-UHFFFAOYSA-N |
Chemical Property Profile of Theobromine, 8-((2-hydroxyethyl)thio)-
Property Insights of Theobromine, 8-((2-hydroxyethyl)thio)-
The XLogP value of -0.5 indicates that Theobromine, 8-((2-hydroxyethyl)thio)- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Theobromine, 8-((2-hydroxyethyl)thio)-. Following Lipinski's Rule of Five, Theobromine, 8-((2-hydroxyethyl)thio)- has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Theobromine, 8-((2-hydroxyethyl)thio)-?
The CAS number of Theobromine, 8-((2-hydroxyethyl)thio)- is 113512-14-4.
What is the molecular formula of Theobromine, 8-((2-hydroxyethyl)thio)-?
The molecular formula of Theobromine, 8-((2-hydroxyethyl)thio)- is C9H12N4O3S.
What is the molecular weight of Theobromine, 8-((2-hydroxyethyl)thio)-?
The molecular weight of Theobromine, 8-((2-hydroxyethyl)thio)- is 256.06302 g/mol.
Where can I buy Theobromine, 8-((2-hydroxyethyl)thio)-?
You can request a quote for Theobromine, 8-((2-hydroxyethyl)thio)- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Theobromine, 8-((2-hydroxyethyl)thio)-?
Yes, CoreyChem provides custom synthesis services for Theobromine, 8-((2-hydroxyethyl)thio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.