O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate
TL;DR: O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate (CAS 117666-87-2) is a chemical compound with molecular formula C12H12O3S and molecular weight 236.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate
Also Known As: 3-(1,3-Benzodioxol-5-yl)-2-propenethioic acid O-ethyl ester
| Molecular Formula | C12H12O3S |
|---|---|
| Molecular Weight | 236.05 g/mol |
| LogP | 2.7924 |
| Topological Polar Surface Area | 27.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 236.05072 |
| Heavy Atoms | 16 |
| Complexity | 426.2721 |
Chemical Identifiers
| CAS Number | 117666-87-2 |
|---|---|
| SMILES | CCOC(=S)C=CC1=CC2=C(C=C1)OCO2 |
Product Overview
O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate (CAS 117666-87-2), with molecular formula C12H12O3S and molecular weight 236.05 g/mol. IUPAC: O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate.
Chemical Property Profile of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate
Property Insights of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate
The XLogP value of 2.7924 suggests moderate lipophilicity, balancing water solubility and membrane permeability for O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate. With a topological polar surface area (TPSA) of 27.69 Ų, O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate 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 O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The CAS number of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate is 117666-87-2.
What is the molecular formula of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The molecular formula of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate is C12H12O3S.
What is the molecular weight of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The molecular weight of O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate is 236.05 g/mol.
Where can I buy O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
You can request a quote for O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
Yes, KEHONG BIO provides custom synthesis services for O-ethyl 3-(1,3-benzodioxol-5-yl)prop-2-enethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.