3-(Phenylthio)-2-propenoic acid
TL;DR: 3-(Phenylthio)-2-propenoic acid (CAS 706-02-5) is a chemical compound with molecular formula C9H8O2S and molecular weight 180.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-phenylsulfanylprop-2-enoic acid
Also Known As: 3-(Phenylthio)acrylic acid, 3-(Phenylthio)-2-propenoic acid, 3-phenylsulfanyl-acrylic acid, 2-Propenoic acid, 3-(phenylthio)-, 3-phenylsulfanylprop-2-enoic acid
| Molecular Formula | C9H8O2S |
|---|---|
| Molecular Weight | 180.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 180.0245 |
| Heavy Atoms | 12 |
| Complexity | 171.0 |
Chemical Identifiers
| CAS Number | 706-02-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC=CC(=O)O |
| InChIKey | QCLSYKCZWZYPIX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Phenylthio)-2-propenoic acid (CAS 706-02-5), with molecular formula C9H8O2S and molecular weight 180.02 g/mol. IUPAC: 3-phenylsulfanylprop-2-enoic acid.
Chemical Property Profile of 3-(Phenylthio)-2-propenoic acid
Property Insights of 3-(Phenylthio)-2-propenoic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Phenylthio)-2-propenoic acid. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Phenylthio)-2-propenoic acid. Following Lipinski's Rule of Five, 3-(Phenylthio)-2-propenoic 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-(Phenylthio)-2-propenoic acid?
The CAS number of 3-(Phenylthio)-2-propenoic acid is 706-02-5.
What is the molecular formula of 3-(Phenylthio)-2-propenoic acid?
The molecular formula of 3-(Phenylthio)-2-propenoic acid is C9H8O2S.
What is the molecular weight of 3-(Phenylthio)-2-propenoic acid?
The molecular weight of 3-(Phenylthio)-2-propenoic acid is 180.02 g/mol.
Where can I buy 3-(Phenylthio)-2-propenoic acid?
You can request a quote for 3-(Phenylthio)-2-propenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Phenylthio)-2-propenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Phenylthio)-2-propenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.