Theophylline, 8-(sec-butylthio)-6-thio-
TL;DR: Theophylline, 8-(sec-butylthio)-6-thio- (CAS 6493-40-9) is a chemical compound with molecular formula C11H16N4OS2 and molecular weight 284.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Also Known As: Theophylline, 8-(sec-butylthio)-6-thio-, Uric acid,3-dimethyl-6-thio-, Theophylline,8-allylthio-6-thio, 6-Thio-8-(1'-methylpropyl)thiotheophylline, Uric acid, 8-(sec-butylthio)-1,3-dimethyl-6-thio-
| Molecular Formula | C11H16N4OS2 |
|---|---|
| Molecular Weight | 284.08 g/mol |
| LogP | 2.22019 |
| Topological Polar Surface Area | 55.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 284.07657 |
| Heavy Atoms | 18 |
| Complexity | 697.35675 |
Chemical Identifiers
| CAS Number | 6493-40-9 |
|---|---|
| SMILES | CCC(C)SC1=NC2=C(N1)C(=S)N(C(=O)N2C)C |
Product Overview
Theophylline, 8-(sec-butylthio)-6-thio- (CAS 6493-40-9), with molecular formula C11H16N4OS2 and molecular weight 284.08 g/mol. IUPAC: 8-butan-2-ylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
Chemical Property Profile of Theophylline, 8-(sec-butylthio)-6-thio-
Property Insights of Theophylline, 8-(sec-butylthio)-6-thio-
The XLogP value of 2.22019 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Theophylline, 8-(sec-butylthio)-6-thio-. With a topological polar surface area (TPSA) of 55.61 Ų, Theophylline, 8-(sec-butylthio)-6-thio- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Theophylline, 8-(sec-butylthio)-6-thio- 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
Frequently Asked Questions
What is the CAS number of Theophylline, 8-(sec-butylthio)-6-thio-?
The CAS number of Theophylline, 8-(sec-butylthio)-6-thio- is 6493-40-9.
What is the molecular formula of Theophylline, 8-(sec-butylthio)-6-thio-?
The molecular formula of Theophylline, 8-(sec-butylthio)-6-thio- is C11H16N4OS2.
What is the molecular weight of Theophylline, 8-(sec-butylthio)-6-thio-?
The molecular weight of Theophylline, 8-(sec-butylthio)-6-thio- is 284.08 g/mol.
Where can I buy Theophylline, 8-(sec-butylthio)-6-thio-?
You can request a quote for Theophylline, 8-(sec-butylthio)-6-thio- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theophylline, 8-(sec-butylthio)-6-thio-?
Yes, KEHONG BIO provides custom synthesis services for Theophylline, 8-(sec-butylthio)-6-thio- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.