Benzyl 3-thioxobutanoate
TL;DR: Benzyl 3-thioxobutanoate (CAS 20632-90-0) is a chemical compound with molecular formula C11H12O2S and molecular weight 208.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 3-sulfanylidenebutanoate
Also Known As: Benzyl 3-thioxobutanoate, benzyl 3-sulfanylidenebutanoate, Benzyl 3-thioxobutanoate #, 3-Thioxobutyric acid benzyl ester, Acetoacetic acid, 3-thio-, benzyl ester
| Molecular Formula | C11H12O2S |
|---|---|
| Molecular Weight | 208.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 208.0558 |
| Heavy Atoms | 14 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 20632-90-0 |
|---|---|
| SMILES | CC(=S)CC(=O)OCC1=CC=CC=C1 |
| InChIKey | KTXRRIFYWDVRQC-UHFFFAOYSA-N |
Product Overview
Benzyl 3-thioxobutanoate (CAS 20632-90-0), with molecular formula C11H12O2S and molecular weight 208.06 g/mol. IUPAC: benzyl 3-sulfanylidenebutanoate.
Chemical Property Profile of Benzyl 3-thioxobutanoate
Property Insights of Benzyl 3-thioxobutanoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzyl 3-thioxobutanoate. With a topological polar surface area (TPSA) of 58.4 Ų, Benzyl 3-thioxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 3-thioxobutanoate 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 Benzyl 3-thioxobutanoate?
The CAS number of Benzyl 3-thioxobutanoate is 20632-90-0.
What is the molecular formula of Benzyl 3-thioxobutanoate?
The molecular formula of Benzyl 3-thioxobutanoate is C11H12O2S.
What is the molecular weight of Benzyl 3-thioxobutanoate?
The molecular weight of Benzyl 3-thioxobutanoate is 208.06 g/mol.
Where can I buy Benzyl 3-thioxobutanoate?
You can request a quote for Benzyl 3-thioxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 3-thioxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 3-thioxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.