Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
TL;DR: Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride (CAS 24851-37-4) is a chemical compound with molecular formula C12H20ClN5O2S and molecular weight 333.10263 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
dimethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium chloride
Also Known As: 8-((2-(Dimethylamino)ethyl)thio)caffeine hydrochloride, CAFFEINE, 8-((2-(DIMETHYLAMINO)ETHYL)THIO)-, HYDROCHLORIDE, dimethyl-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylethyl]azanium chloride
Technical Specifications
| Molecular Formula | C12H20ClN5O2S |
| Molecular Weight | 333.10263 g/mol |
| XLogP | -4.79 |
| Topological Polar Surface Area (TPSA) | 88.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 333.10263 Da |
| Heavy Atoms | 21 |
| Complexity | 405.0 |
| SMILES | CN1C2=C(N=C1SCC[NH+](C)C)N(C(=O)N(C2=O)C)C.[Cl-] |
| InChIKey | WBLULWILRWOFRZ-UHFFFAOYSA-N |
Chemical Property Profile of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
Property Insights of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride
The XLogP value of -4.79 indicates that Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride. Following Lipinski's Rule of Five, Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride?
The CAS number of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride is 24851-37-4.
What is the molecular formula of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride?
The molecular formula of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride is C12H20ClN5O2S.
What is the molecular weight of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride?
The molecular weight of Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride is 333.10263 g/mol.
Where can I buy Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride?
You can request a quote for Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride?
Yes, CoreyChem provides custom synthesis services for Caffeine, 8-((2-(dimethylamino)ethyl)thio)-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.