1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester
TL;DR: 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester (CAS 117666-92-9) is a chemical compound with molecular formula C10H10O3S and molecular weight 210.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-ethyl 1,3-benzodioxole-5-carbothioate
Also Known As: Ethyl 1,3-benzodioxle-5-carbothioate, 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester, O-ethyl 1,3-benzodioxole-5-carbothioate, O-Ethyl 2H-1,3-benzodioxole-5-carbothioate, ETHYL 2H-1,3-BENZODIOXOLE-5-CARBOTHIOATE
| Molecular Formula | C10H10O3S |
|---|---|
| Molecular Weight | 210.04 g/mol |
| LogP | 2.1273 |
| Topological Polar Surface Area | 27.69 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 210.03506 |
| Heavy Atoms | 14 |
| Complexity | 362.3848 |
Chemical Identifiers
| CAS Number | 117666-92-9 |
|---|---|
| SMILES | CCOC(=S)C1=CC2=C(C=C1)OCO2 |
Product Overview
1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester (CAS 117666-92-9), with molecular formula C10H10O3S and molecular weight 210.04 g/mol. IUPAC: O-ethyl 1,3-benzodioxole-5-carbothioate.
Chemical Property Profile of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester
Property Insights of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester
The XLogP value of 2.1273 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester. With a topological polar surface area (TPSA) of 27.69 Ų, 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester 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 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester?
The CAS number of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester is 117666-92-9.
What is the molecular formula of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester?
The molecular formula of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester is C10H10O3S.
What is the molecular weight of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester?
The molecular weight of 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester is 210.04 g/mol.
Where can I buy 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester?
You can request a quote for 1,3-Benzodioxole-5-carbothioic 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 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodioxole-5-carbothioic acid, O-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.