8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
TL;DR: 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one (CAS 4791-42-8) is a chemical compound with molecular formula C17H28N4OS2 and molecular weight 368.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-decylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
Also Known As: 6-Thio-8-N-(decylthio)theophylline, Theophylline, 8-decylthio-6-thio-, 6-Thio-8-n-decylthiotheophylline, Theophylline, 8-(decylthio)-6-thio-, 8-(Decylthio)-6-thiotheophylline
| Molecular Formula | C17H28N4OS2 |
|---|---|
| Molecular Weight | 368.17 g/mol |
| LogP | 4.56239 |
| Topological Polar Surface Area | 55.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 368.17044 |
| Heavy Atoms | 24 |
| Complexity | 775.2141 |
Chemical Identifiers
| CAS Number | 4791-42-8 |
|---|---|
| SMILES | CCCCCCCCCCSC1=NC2=C(N1)C(=S)N(C(=O)N2C)C |
Product Overview
8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one (CAS 4791-42-8), with molecular formula C17H28N4OS2 and molecular weight 368.17 g/mol. IUPAC: 8-decylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
Chemical Property Profile of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
Property Insights of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
The XLogP value of 4.56239 indicates that 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.61 Ų, 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one 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-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one?
The CAS number of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one is 4791-42-8.
What is the molecular formula of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one?
The molecular formula of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one is C17H28N4OS2.
What is the molecular weight of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one?
The molecular weight of 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one is 368.17 g/mol.
Where can I buy 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one?
You can request a quote for 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one?
Yes, KEHONG BIO provides custom synthesis services for 8-(Decylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.