Propyl 3-sulfanylidenebutanoate
TL;DR: Propyl 3-sulfanylidenebutanoate (CAS 18457-87-9) 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.
propyl 3-sulfanylidenebutanoate
Also Known As: Propyl 3-thioxobutanoate, propyl 3-sulfanylidenebutanoate, 3-Thiobutanoic acid propyl ester, Propyl 3-thioxobutanoate #, Acetoacetic acid, 3-thio-, propyl ester
| Molecular Formula | C7H12O2S |
|---|---|
| Molecular Weight | 160.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 160.0558 |
| Heavy Atoms | 10 |
| Complexity | 132.0 |
Chemical Identifiers
| CAS Number | 18457-87-9 |
|---|---|
| SMILES | CCCOC(=O)CC(=S)C |
| InChIKey | JNVSRTGPXASFKW-UHFFFAOYSA-N |
Product Overview
Propyl 3-sulfanylidenebutanoate (CAS 18457-87-9), with molecular formula C7H12O2S and molecular weight 160.06 g/mol. IUPAC: propyl 3-sulfanylidenebutanoate.
Chemical Property Profile of Propyl 3-sulfanylidenebutanoate
Property Insights of Propyl 3-sulfanylidenebutanoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propyl 3-sulfanylidenebutanoate. With a topological polar surface area (TPSA) of 58.4 Ų, Propyl 3-sulfanylidenebutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propyl 3-sulfanylidenebutanoate 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 Propyl 3-sulfanylidenebutanoate?
The CAS number of Propyl 3-sulfanylidenebutanoate is 18457-87-9.
What is the molecular formula of Propyl 3-sulfanylidenebutanoate?
The molecular formula of Propyl 3-sulfanylidenebutanoate is C7H12O2S.
What is the molecular weight of Propyl 3-sulfanylidenebutanoate?
The molecular weight of Propyl 3-sulfanylidenebutanoate is 160.06 g/mol.
Where can I buy Propyl 3-sulfanylidenebutanoate?
You can request a quote for Propyl 3-sulfanylidenebutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl 3-sulfanylidenebutanoate?
Yes, KEHONG BIO provides custom synthesis services for Propyl 3-sulfanylidenebutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.