Acetoacetic acid, 1-thio-, S-isopropyl ester
TL;DR: Acetoacetic acid, 1-thio-, S-isopropyl ester (CAS 15780-62-8) is a chemical compound with molecular formula C7H12O2S and molecular weight 160.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-propan-2-yl 3-oxobutanethioate
Also Known As: S-propan-2-yl 3-oxobutanethioate, S-Isopropyl 3-oxobutanethioate, Acetoacetic acid, 1-thio-, S-isopropyl ester, S-Isopropyl 3-oxobutanethioate #, 3-Oxothiobutyric acid S-isopropyl ester
| Molecular Formula | C7H12O2S |
|---|---|
| Molecular Weight | 160.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 59.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 160.0558 |
| Heavy Atoms | 10 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 15780-62-8 |
|---|---|
| SMILES | CC(C)SC(=O)CC(=O)C |
| InChIKey | VNWWAALNZPUNNP-UHFFFAOYSA-N |
Product Overview
Acetoacetic acid, 1-thio-, S-isopropyl ester (CAS 15780-62-8), with molecular formula C7H12O2S and molecular weight 160.06 g/mol. IUPAC: S-propan-2-yl 3-oxobutanethioate.
Chemical Property Profile of Acetoacetic acid, 1-thio-, S-isopropyl ester
Property Insights of Acetoacetic acid, 1-thio-, S-isopropyl ester
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetoacetic acid, 1-thio-, S-isopropyl ester. With a topological polar surface area (TPSA) of 59.4 Ų, Acetoacetic acid, 1-thio-, S-isopropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetoacetic acid, 1-thio-, S-isopropyl ester 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 Acetoacetic acid, 1-thio-, S-isopropyl ester?
The CAS number of Acetoacetic acid, 1-thio-, S-isopropyl ester is 15780-62-8.
What is the molecular formula of Acetoacetic acid, 1-thio-, S-isopropyl ester?
The molecular formula of Acetoacetic acid, 1-thio-, S-isopropyl ester is C7H12O2S.
What is the molecular weight of Acetoacetic acid, 1-thio-, S-isopropyl ester?
The molecular weight of Acetoacetic acid, 1-thio-, S-isopropyl ester is 160.06 g/mol.
Where can I buy Acetoacetic acid, 1-thio-, S-isopropyl ester?
You can request a quote for Acetoacetic acid, 1-thio-, S-isopropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetoacetic acid, 1-thio-, S-isopropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetoacetic acid, 1-thio-, S-isopropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.