8-(Hexylthio)-2-thio-theophylline
TL;DR: 8-(Hexylthio)-2-thio-theophylline (CAS 4869-71-0) is a chemical compound with molecular formula C13H20N4OS2 and molecular weight 312.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-hexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-hexylthio-2-thio-, 2-Thio-8-n-hexylthiotheophylline, 2-Thio-8-(N-hexylthio)theophylline, 8-(Hexylthio)-2-thio-theophylline, Theophylline, (8-hexylthio)-2-thio-
| Molecular Formula | C13H20N4OS2 |
|---|---|
| Molecular Weight | 312.11 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 312.10785 |
| Heavy Atoms | 20 |
| Complexity | 379.0 |
Chemical Identifiers
| CAS Number | 4869-71-0 |
|---|---|
| SMILES | CCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | NKQXGATZTNBEET-UHFFFAOYSA-N |
Product Overview
8-(Hexylthio)-2-thio-theophylline (CAS 4869-71-0), with molecular formula C13H20N4OS2 and molecular weight 312.11 g/mol. IUPAC: 8-hexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 8-(Hexylthio)-2-thio-theophylline
Property Insights of 8-(Hexylthio)-2-thio-theophylline
The XLogP value of 3.4 indicates that 8-(Hexylthio)-2-thio-theophylline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-(Hexylthio)-2-thio-theophylline. Following Lipinski's Rule of Five, 8-(Hexylthio)-2-thio-theophylline 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 8-(Hexylthio)-2-thio-theophylline?
The CAS number of 8-(Hexylthio)-2-thio-theophylline is 4869-71-0.
What is the molecular formula of 8-(Hexylthio)-2-thio-theophylline?
The molecular formula of 8-(Hexylthio)-2-thio-theophylline is C13H20N4OS2.
What is the molecular weight of 8-(Hexylthio)-2-thio-theophylline?
The molecular weight of 8-(Hexylthio)-2-thio-theophylline is 312.11 g/mol.
Where can I buy 8-(Hexylthio)-2-thio-theophylline?
You can request a quote for 8-(Hexylthio)-2-thio-theophylline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Hexylthio)-2-thio-theophylline?
Yes, KEHONG BIO provides custom synthesis services for 8-(Hexylthio)-2-thio-theophylline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.