Theophylline, 7-(2-(benzylsulfinyl)ethyl)-
TL;DR: Theophylline, 7-(2-(benzylsulfinyl)ethyl)- (CAS 3810-41-1) is a chemical compound with molecular formula C16H18N4O3S and molecular weight 346.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-(2-benzylsulfinylethyl)-1,3-dimethylpurine-2,6-dione
Also Known As: 7-(2-(Benzylsulfinyl)ethyl)theophylline, Theophylline, 7-(2-(benzylsulfinyl)ethyl)-, 4-26-00-02362 (Beilstein Handbook Reference), 7-(2-benzylsulfinylethyl)-1,3-dimethylpurine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((phenylmethyl)sulfinyl)ethyl)-
| Molecular Formula | C16H18N4O3S |
|---|---|
| Molecular Weight | 346.11 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 94.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 346.10995 |
| Heavy Atoms | 24 |
| Complexity | 523.0 |
Chemical Identifiers
| CAS Number | 3810-41-1 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCS(=O)CC3=CC=CC=C3 |
| InChIKey | VALLJNKYTHDMRQ-UHFFFAOYSA-N |
Product Overview
Theophylline, 7-(2-(benzylsulfinyl)ethyl)- (CAS 3810-41-1), with molecular formula C16H18N4O3S and molecular weight 346.11 g/mol. IUPAC: 7-(2-benzylsulfinylethyl)-1,3-dimethylpurine-2,6-dione.
Chemical Property Profile of Theophylline, 7-(2-(benzylsulfinyl)ethyl)-
Property Insights of Theophylline, 7-(2-(benzylsulfinyl)ethyl)-
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 7-(2-(benzylsulfinyl)ethyl)-. The TPSA of 94.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Theophylline, 7-(2-(benzylsulfinyl)ethyl)-. Following Lipinski's Rule of Five, Theophylline, 7-(2-(benzylsulfinyl)ethyl)- has 0 hydrogen bond donor(s) and 5 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 Theophylline, 7-(2-(benzylsulfinyl)ethyl)-?
The CAS number of Theophylline, 7-(2-(benzylsulfinyl)ethyl)- is 3810-41-1.
What is the molecular formula of Theophylline, 7-(2-(benzylsulfinyl)ethyl)-?
The molecular formula of Theophylline, 7-(2-(benzylsulfinyl)ethyl)- is C16H18N4O3S.
What is the molecular weight of Theophylline, 7-(2-(benzylsulfinyl)ethyl)-?
The molecular weight of Theophylline, 7-(2-(benzylsulfinyl)ethyl)- is 346.11 g/mol.
Where can I buy Theophylline, 7-(2-(benzylsulfinyl)ethyl)-?
You can request a quote for Theophylline, 7-(2-(benzylsulfinyl)ethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 7-(2-(benzylsulfinyl)ethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 7-(2-(benzylsulfinyl)ethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.