Ethyl 3-methylsulfanylbenzoate
TL;DR: Ethyl 3-methylsulfanylbenzoate (CAS 17064-20-9) is a chemical compound with molecular formula C10H12O2S and molecular weight 196.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-methylsulfanylbenzoate
Also Known As: ethyl 3-(methylthio)benzoate, ethyl 3-methylsulfanylbenzoate, ethyl 3-(methylsulfanyl)benzoate, Benzoic acid,3-(methylthio)-, ethyl ester, 3-METHYLSULFANYLBENZOIC ACID ETHYL ESTER
| Molecular Formula | C10H12O2S |
|---|---|
| Molecular Weight | 196.06 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 196.0558 |
| Heavy Atoms | 13 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 17064-20-9 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC=C1)SC |
| InChIKey | DXATWXQPWLCGPA-UHFFFAOYSA-N |
Product Overview
Ethyl 3-methylsulfanylbenzoate (CAS 17064-20-9), with molecular formula C10H12O2S and molecular weight 196.06 g/mol. IUPAC: ethyl 3-methylsulfanylbenzoate.
Chemical Property Profile of Ethyl 3-methylsulfanylbenzoate
Property Insights of Ethyl 3-methylsulfanylbenzoate
The XLogP value of 3.0 indicates that Ethyl 3-methylsulfanylbenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.6 Ų, Ethyl 3-methylsulfanylbenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-methylsulfanylbenzoate 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 Ethyl 3-methylsulfanylbenzoate?
The CAS number of Ethyl 3-methylsulfanylbenzoate is 17064-20-9.
What is the molecular formula of Ethyl 3-methylsulfanylbenzoate?
The molecular formula of Ethyl 3-methylsulfanylbenzoate is C10H12O2S.
What is the molecular weight of Ethyl 3-methylsulfanylbenzoate?
The molecular weight of Ethyl 3-methylsulfanylbenzoate is 196.06 g/mol.
Where can I buy Ethyl 3-methylsulfanylbenzoate?
You can request a quote for Ethyl 3-methylsulfanylbenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-methylsulfanylbenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-methylsulfanylbenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.