3-(Ethylthio)benzoic acid
TL;DR: 3-(Ethylthio)benzoic acid (CAS 5579-40-8) is a chemical compound with molecular formula C9H10O2S and molecular weight 182.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethylsulfanylbenzoic acid
Also Known As: 3-(Ethylthio)benzoic acid, 3-(ethylsulfanyl)benzoic acid, 3-ethylsulfanylbenzoic acid, 3-(Ethylthio)benzoicacid, 3-Ethylmercapto-benzoesaeure
| Molecular Formula | C9H10O2S |
|---|---|
| Molecular Weight | 182.04 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 182.04015 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 5579-40-8 |
|---|---|
| SMILES | CCSC1=CC=CC(=C1)C(=O)O |
| InChIKey | MZRQSAWOIUBTQY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Ethylthio)benzoic acid (CAS 5579-40-8), with molecular formula C9H10O2S and molecular weight 182.04 g/mol. IUPAC: 3-ethylsulfanylbenzoic acid.
Chemical Property Profile of 3-(Ethylthio)benzoic acid
Property Insights of 3-(Ethylthio)benzoic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Ethylthio)benzoic acid. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Ethylthio)benzoic acid. Following Lipinski's Rule of Five, 3-(Ethylthio)benzoic acid has 1 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 3-(Ethylthio)benzoic acid?
The CAS number of 3-(Ethylthio)benzoic acid is 5579-40-8.
What is the molecular formula of 3-(Ethylthio)benzoic acid?
The molecular formula of 3-(Ethylthio)benzoic acid is C9H10O2S.
What is the molecular weight of 3-(Ethylthio)benzoic acid?
The molecular weight of 3-(Ethylthio)benzoic acid is 182.04 g/mol.
Where can I buy 3-(Ethylthio)benzoic acid?
You can request a quote for 3-(Ethylthio)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Ethylthio)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Ethylthio)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.