Acetoacetic acid, 1,3-dithio-, S-isopropyl ester
TL;DR: Acetoacetic acid, 1,3-dithio-, S-isopropyl ester (CAS 20383-02-2) is a chemical compound with molecular formula C7H12OS2 and molecular weight 176.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-propan-2-yl 3-sulfanylidenebutanethioate
Also Known As: S-Isopropyl 3-thioxobutanethioate, S-Isopropyl 3-thioxobutanethioate #, S-propan-2-yl 3-sulfanylidenebutanethioate, 3-Thioxobutanethioic acid S-isopropyl ester, Acetoacetic acid, 1,3-dithio-, S-isopropyl ester
| Molecular Formula | C7H12OS2 |
|---|---|
| Molecular Weight | 176.03 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 74.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 176.03296 |
| Heavy Atoms | 10 |
| Complexity | 141.0 |
Chemical Identifiers
| CAS Number | 20383-02-2 |
|---|---|
| SMILES | CC(C)SC(=O)CC(=S)C |
| InChIKey | QDWYMDBWRRQAAD-UHFFFAOYSA-N |
Product Overview
Acetoacetic acid, 1,3-dithio-, S-isopropyl ester (CAS 20383-02-2), with molecular formula C7H12OS2 and molecular weight 176.03 g/mol. IUPAC: S-propan-2-yl 3-sulfanylidenebutanethioate.
Chemical Property Profile of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester
Property Insights of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetoacetic acid, 1,3-dithio-, S-isopropyl ester. The TPSA of 74.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetoacetic acid, 1,3-dithio-, S-isopropyl ester. Following Lipinski's Rule of Five, Acetoacetic acid, 1,3-dithio-, 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, 1,3-dithio-, S-isopropyl ester?
The CAS number of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester is 20383-02-2.
What is the molecular formula of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester?
The molecular formula of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester is C7H12OS2.
What is the molecular weight of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester?
The molecular weight of Acetoacetic acid, 1,3-dithio-, S-isopropyl ester is 176.03 g/mol.
Where can I buy Acetoacetic acid, 1,3-dithio-, S-isopropyl ester?
You can request a quote for Acetoacetic acid, 1,3-dithio-, 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, 1,3-dithio-, S-isopropyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetoacetic acid, 1,3-dithio-, S-isopropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.