Dimethyl (2-(phenylthio)ethyl)malonate
TL;DR: Dimethyl (2-(phenylthio)ethyl)malonate (CAS 86329-52-4) 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.
dimethyl 2-(2-phenylsulfanylethyl)propanedioate
Also Known As: Dimethyl (2-(phenylthio)ethyl)malonate, EINECS 284-172-4, dimethyl 2-(2-phenylsulfanylethyl)propanedioate, Dimethyl 2-(2-(phenylthio)ethyl)malonate, dimethyl[2-(phenylsulfanyl)ethyl]propanedioate
| Molecular Formula | C13H16O4S |
|---|---|
| Molecular Weight | 268.08 g/mol |
| LogP | 2.7 |
| 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 | 258.0 |
Chemical Identifiers
| CAS Number | 86329-52-4 |
|---|---|
| SMILES | COC(=O)C(CCSC1=CC=CC=C1)C(=O)OC |
| InChIKey | SRAYJSYVBOONEG-UHFFFAOYSA-N |
Product Overview
Dimethyl (2-(phenylthio)ethyl)malonate (CAS 86329-52-4), with molecular formula C13H16O4S and molecular weight 268.08 g/mol. IUPAC: dimethyl 2-(2-phenylsulfanylethyl)propanedioate.
Chemical Property Profile of Dimethyl (2-(phenylthio)ethyl)malonate
Property Insights of Dimethyl (2-(phenylthio)ethyl)malonate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl (2-(phenylthio)ethyl)malonate. The TPSA of 77.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl (2-(phenylthio)ethyl)malonate. Following Lipinski's Rule of Five, Dimethyl (2-(phenylthio)ethyl)malonate 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 Dimethyl (2-(phenylthio)ethyl)malonate?
The CAS number of Dimethyl (2-(phenylthio)ethyl)malonate is 86329-52-4.
What is the molecular formula of Dimethyl (2-(phenylthio)ethyl)malonate?
The molecular formula of Dimethyl (2-(phenylthio)ethyl)malonate is C13H16O4S.
What is the molecular weight of Dimethyl (2-(phenylthio)ethyl)malonate?
The molecular weight of Dimethyl (2-(phenylthio)ethyl)malonate is 268.08 g/mol.
Where can I buy Dimethyl (2-(phenylthio)ethyl)malonate?
You can request a quote for Dimethyl (2-(phenylthio)ethyl)malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl (2-(phenylthio)ethyl)malonate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl (2-(phenylthio)ethyl)malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.