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 186.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C5H5F3O2S |
|---|---|
| Molecular Weight | 186.00 g/mol |
| LogP | 1.3975 |
| Topological Polar Surface Area | 34.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 185.99623 |
| Heavy Atoms | 11 |
| Complexity | 175.05656 |
Chemical Identifiers
| CAS Number | 118528-85-1 |
|---|---|
| SMILES | CSC(=O)CC(=O)C(F)(F)F |
Product Overview
S-methyl 4,4,4-trifluoro-3-oxobutanethioate (CAS 118528-85-1), with molecular formula C5H5F3O2S and molecular weight 186.00 g/mol. IUPAC: S-methyl 4,4,4-trifluoro-3-oxobutanethioate.
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 1.3975 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 34.14 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 3 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 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 186.00 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 KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-methyl 4,4,4-trifluoro-3-oxobutanethioate?
Yes, KEHONG BIO 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.