Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate
TL;DR: Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate (CAS 299953-07-4) is a chemical compound with molecular formula C13H15NO2S and molecular weight 249.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(3-methylphenyl)-2-thiocyanatopropanoate
Also Known As: ethyl 2-cyanothio-3-(3-methylphenyl)propanoate, ethyl 3-(3-methylphenyl)-2-thiocyanatopropanoate, 2-Thiocyanato-3-m-tolyl-propionic acid ethyl ester
| Molecular Formula | C13H15NO2S |
|---|---|
| Molecular Weight | 249.08 g/mol |
| LogP | 2.6835 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 249.08235 |
| Heavy Atoms | 17 |
| Complexity | 425.6728 |
Chemical Identifiers
| CAS Number | 299953-07-4 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC(=C1)C)SC#N |
Product Overview
Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate (CAS 299953-07-4), with molecular formula C13H15NO2S and molecular weight 249.08 g/mol. IUPAC: ethyl 3-(3-methylphenyl)-2-thiocyanatopropanoate.
Chemical Property Profile of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate
Property Insights of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate
The XLogP value of 2.6835 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate. With a topological polar surface area (TPSA) of 50.09 Ų, Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate has 0 hydrogen bond donor(s) and 4 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 Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate?
The CAS number of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate is 299953-07-4.
What is the molecular formula of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate?
The molecular formula of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate is C13H15NO2S.
What is the molecular weight of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate?
The molecular weight of Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate is 249.08 g/mol.
Where can I buy Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate?
You can request a quote for Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyanothio-3-(3-methylphenyl)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.