8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
TL;DR: 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one (CAS 6466-12-2) is a chemical compound with molecular formula C19H32N4OS2 and molecular weight 396.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-dodecylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-dodecylthio-2-thio-, 2-Thio-8-(N-dodecylthio)theophylline, 2-Thio-8-n-dodecylthiotheophylline, 8-Dodecylthio-2-thiotheophylline, Theophylline, (8-dodecylthio)-2-thio-
| Molecular Formula | C19H32N4OS2 |
|---|---|
| Molecular Weight | 396.20 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 12 |
| Exact Mass | 396.20175 |
| Heavy Atoms | 26 |
| Complexity | 463.0 |
Chemical Identifiers
| CAS Number | 6466-12-2 |
|---|---|
| SMILES | CCCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | PEAOVXMJAWPZGN-UHFFFAOYSA-N |
Product Overview
8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one (CAS 6466-12-2), with molecular formula C19H32N4OS2 and molecular weight 396.20 g/mol. IUPAC: 8-dodecylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
Property Insights of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
The XLogP value of 6.6 indicates that 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one 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-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one. Following Lipinski's Rule of Five, 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The CAS number of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is 6466-12-2.
What is the molecular formula of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The molecular formula of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is C19H32N4OS2.
What is the molecular weight of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
The molecular weight of 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one is 396.20 g/mol.
Where can I buy 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
You can request a quote for 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.