Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)
TL;DR: Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) (CAS 1086266-31-0) is a chemical compound with molecular formula C7H13N3O2S and molecular weight 203.07285 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl (3E)-3-(carbamothioylhydrazinylidene)butanoate
Also Known As: 3-Mercaptoquinoline, Thiosemicarbazone of ethyl acetylacetate, AI3-22966, Butanoic acid, 3-((aminothioxomethyl)hydrazono)-, ethyl ester, ethyl 3-[(aminocarbothioyl)hydrazono]butanoate
Technical Specifications
| Molecular Formula | C7H13N3O2S |
| Molecular Weight | 203.07285 g/mol |
| XLogP | 0.2 |
| Topological Polar Surface Area (TPSA) | 109.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 203.07285 Da |
| Heavy Atoms | 13 |
| Complexity | 228.0 |
| SMILES | CCOC(=O)C/C(=N/NC(=S)N)/C |
| InChIKey | WQKFYGJPNATGJS-WEVVVXLNSA-N |
Chemical Property Profile of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)
Property Insights of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone). The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone). Following Lipinski's Rule of Five, Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)?
The CAS number of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) is 1086266-31-0.
What is the molecular formula of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)?
The molecular formula of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) is C7H13N3O2S.
What is the molecular weight of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)?
The molecular weight of Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) is 203.07285 g/mol.
Where can I buy Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)?
You can request a quote for Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone)?
Yes, CoreyChem provides custom synthesis services for Acetoacetic acid, ethyl ester, 3-(thiosemicarbazone) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.