3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester
TL;DR: 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester (CAS 117666-86-1) is a chemical compound with molecular formula C14H18O4S and molecular weight 282.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
Also Known As: O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate, 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester, 2-Propenethioic acid, 3-(3,4,5-trimethoxyphenyl)-, O-ethyl ester, RefChem:1066637
| Molecular Formula | C14H18O4S |
|---|---|
| Molecular Weight | 282.09 g/mol |
| LogP | 3.0895 |
| Topological Polar Surface Area | 36.92 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 282.0926 |
| Heavy Atoms | 19 |
| Complexity | 443.5089 |
Chemical Identifiers
| CAS Number | 117666-86-1 |
|---|---|
| SMILES | CCOC(=S)C=CC1=CC(=C(C(=C1)OC)OC)OC |
Product Overview
3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester (CAS 117666-86-1), with molecular formula C14H18O4S and molecular weight 282.09 g/mol. IUPAC: O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate.
Chemical Property Profile of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester
Property Insights of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester
The XLogP value of 3.0895 indicates that 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.92 Ų, 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester 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 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester?
The CAS number of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester is 117666-86-1.
What is the molecular formula of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester?
The molecular formula of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester is C14H18O4S.
What is the molecular weight of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester?
The molecular weight of 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester is 282.09 g/mol.
Where can I buy 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester?
You can request a quote for 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-(3,4,5-Trimethoxyphenyl)-2-propenethioic acid O-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.