3-氧代丁酸硫代二-2,1-亚乙基酯
TL;DR: 3-氧代丁酸硫代二-2,1-亚乙基酯 (CAS 28722-25-0) is a chemical compound with molecular formula C12H18O6S and molecular weight 290.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氧代丁酸硫代二-2,1-亚乙基酯
2-[2-(3-oxobutanoyloxy)ethylsulfanyl]ethyl 3-oxobutanoate
Also Known As: Thiodiethylene diacetoacetate, TBEA, 2,2'-Thiobis(ethyl acetoacetate), Butanoic acid, 3-oxo-, thiodi-2,1-ethanediyl ester, sulfanediyldiethane-2,1-diyl bis(3-oxobutanoate)
| Molecular Formula | C12H18O6S |
|---|---|
| Molecular Weight | 290.08 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 12 |
| Exact Mass | 290.0824 |
| Heavy Atoms | 19 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 28722-25-0 |
|---|---|
| SMILES | CC(=O)CC(=O)OCCSCCOC(=O)CC(=O)C |
| InChIKey | DALVRHWKHAMLRN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氧代丁酸硫代二-2,1-亚乙基酯 (CAS 28722-25-0), with molecular formula C12H18O6S and molecular weight 290.08 g/mol. IUPAC: 2-[2-(3-oxobutanoyloxy)ethylsulfanyl]ethyl 3-oxobutanoate.
Chemical Property Profile of 3-氧代丁酸硫代二-2,1-亚乙基酯
Property Insights of 3-氧代丁酸硫代二-2,1-亚乙基酯
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氧代丁酸硫代二-2,1-亚乙基酯. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-氧代丁酸硫代二-2,1-亚乙基酯. Following Lipinski's Rule of Five, 3-氧代丁酸硫代二-2,1-亚乙基酯 has 0 hydrogen bond donor(s) and 7 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 3-氧代丁酸硫代二-2,1-亚乙基酯?
The CAS number of 3-氧代丁酸硫代二-2,1-亚乙基酯 is 28722-25-0.
What is the molecular formula of 3-氧代丁酸硫代二-2,1-亚乙基酯?
The molecular formula of 3-氧代丁酸硫代二-2,1-亚乙基酯 is C12H18O6S.
What is the molecular weight of 3-氧代丁酸硫代二-2,1-亚乙基酯?
The molecular weight of 3-氧代丁酸硫代二-2,1-亚乙基酯 is 290.08 g/mol.
Where can I buy 3-氧代丁酸硫代二-2,1-亚乙基酯?
You can request a quote for 3-氧代丁酸硫代二-2,1-亚乙基酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氧代丁酸硫代二-2,1-亚乙基酯?
Yes, KEHONG BIO provides custom synthesis services for 3-氧代丁酸硫代二-2,1-亚乙基酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.