Diethyl(phenylsulfanyl)propanedioate
TL;DR: Diethyl(phenylsulfanyl)propanedioate (CAS 14108-76-0) is a chemical compound with molecular formula C13H16O4S and molecular weight 268.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-phenylsulfanylpropanedioate
Also Known As: diethyl(phenylsulfanyl)propanedioate, diethyl 2-phenylsulfanylpropanedioate, NCIOpen2_004080, Diethyl (phenylsulfanyl)propanedioate, 2-(Phenylthio)malonic acid diethyl ester
| Molecular Formula | C13H16O4S |
|---|---|
| Molecular Weight | 268.08 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 77.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 268.07693 |
| Heavy Atoms | 18 |
| Complexity | 256.0 |
Chemical Identifiers
| CAS Number | 14108-76-0 |
|---|---|
| SMILES | CCOC(=O)C(C(=O)OCC)SC1=CC=CC=C1 |
| InChIKey | CTRLRNRJBJRETO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Diethyl(phenylsulfanyl)propanedioate (CAS 14108-76-0), with molecular formula C13H16O4S and molecular weight 268.08 g/mol. IUPAC: diethyl 2-phenylsulfanylpropanedioate.
Chemical Property Profile of Diethyl(phenylsulfanyl)propanedioate
Property Insights of Diethyl(phenylsulfanyl)propanedioate
The XLogP value of 3.2 indicates that Diethyl(phenylsulfanyl)propanedioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl(phenylsulfanyl)propanedioate. Following Lipinski's Rule of Five, Diethyl(phenylsulfanyl)propanedioate has 0 hydrogen bond donor(s) and 5 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 Diethyl(phenylsulfanyl)propanedioate?
The CAS number of Diethyl(phenylsulfanyl)propanedioate is 14108-76-0.
What is the molecular formula of Diethyl(phenylsulfanyl)propanedioate?
The molecular formula of Diethyl(phenylsulfanyl)propanedioate is C13H16O4S.
What is the molecular weight of Diethyl(phenylsulfanyl)propanedioate?
The molecular weight of Diethyl(phenylsulfanyl)propanedioate is 268.08 g/mol.
Where can I buy Diethyl(phenylsulfanyl)propanedioate?
You can request a quote for Diethyl(phenylsulfanyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl(phenylsulfanyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl(phenylsulfanyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.