S-methyl 4,4,4-trifluoro-3-oxobutanethioate
TL;DR: S-methyl 4,4,4-trifluoro-3-oxobutanethioate (CAS 118528-85-1) is a chemical compound with molecular formula C5H5F3O2S and molecular weight 185.99623 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-methyl 4,4,4-trifluoro-3-oxobutanethioate
Also Known As: S-methyl 4,4,4-trifluoro-3-oxobutanethioate, Methylthio 4,4,4-trifluoroacetoacetate, S-METHYL 4,4,4-TRIFLUORO-3-OXOTHIO-BUTYR ATE, 98, S-Methyl 4,4,4-trifluoro-3-oxothiobutyrate, 4,4,4-trifluoro-1-methylthiobutane-1,3-dione
Technical Specifications
| Molecular Formula | C5H5F3O2S |
| Molecular Weight | 185.99623 g/mol |
| XLogP | 1.6 |
| Topological Polar Surface Area (TPSA) | 59.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 185.99623 Da |
| Heavy Atoms | 11 |
| Complexity | 175.0 |
| SMILES | CSC(=O)CC(=O)C(F)(F)F |
| InChIKey | KAIWRFAUEDCFSZ-UHFFFAOYSA-N |
Chemical Property Profile of S-methyl 4,4,4-trifluoro-3-oxobutanethioate
Property Insights of S-methyl 4,4,4-trifluoro-3-oxobutanethioate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-methyl 4,4,4-trifluoro-3-oxobutanethioate. With a topological polar surface area (TPSA) of 59.4 Ų, S-methyl 4,4,4-trifluoro-3-oxobutanethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-methyl 4,4,4-trifluoro-3-oxobutanethioate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
The CAS number of S-methyl 4,4,4-trifluoro-3-oxobutanethioate is 118528-85-1.
What is the molecular formula of S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
The molecular formula of S-methyl 4,4,4-trifluoro-3-oxobutanethioate is C5H5F3O2S.
What is the molecular weight of S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
The molecular weight of S-methyl 4,4,4-trifluoro-3-oxobutanethioate is 185.99623 g/mol.
Where can I buy S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
You can request a quote for S-methyl 4,4,4-trifluoro-3-oxobutanethioate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
Yes, CoreyChem provides custom synthesis services for S-methyl 4,4,4-trifluoro-3-oxobutanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.