5-((Benzylthio)methyl)-2-methoxybenzoic acid
TL;DR: 5-((Benzylthio)methyl)-2-methoxybenzoic acid (CAS 93434-79-8) is a chemical compound with molecular formula C16H16O3S and molecular weight 288.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(benzylsulfanylmethyl)-2-methoxybenzoic acid
Also Known As: BAS 02592872, 5-((benzylthio)methyl)-2-methoxybenzoic acid, 5-Benzylsulfanylmethyl-2-methoxy-benzoic acid, 5-(benzylsulfanylmethyl)-2-methoxybenzoic acid, 5-[(benzylsulfanyl)methyl]-2-methoxybenzoic acid
| Molecular Formula | C16H16O3S |
|---|---|
| Molecular Weight | 288.08 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 71.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 288.082 |
| Heavy Atoms | 20 |
| Complexity | 302.0 |
Chemical Identifiers
| CAS Number | 93434-79-8 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CSCC2=CC=CC=C2)C(=O)O |
| InChIKey | NIYAPGAPUFVRRF-UHFFFAOYSA-N |
Product Overview
5-((Benzylthio)methyl)-2-methoxybenzoic acid (CAS 93434-79-8), with molecular formula C16H16O3S and molecular weight 288.08 g/mol. IUPAC: 5-(benzylsulfanylmethyl)-2-methoxybenzoic acid.
Chemical Property Profile of 5-((Benzylthio)methyl)-2-methoxybenzoic acid
Property Insights of 5-((Benzylthio)methyl)-2-methoxybenzoic acid
The XLogP value of 3.5 indicates that 5-((Benzylthio)methyl)-2-methoxybenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-((Benzylthio)methyl)-2-methoxybenzoic acid. Following Lipinski's Rule of Five, 5-((Benzylthio)methyl)-2-methoxybenzoic acid has 1 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 5-((Benzylthio)methyl)-2-methoxybenzoic acid?
The CAS number of 5-((Benzylthio)methyl)-2-methoxybenzoic acid is 93434-79-8.
What is the molecular formula of 5-((Benzylthio)methyl)-2-methoxybenzoic acid?
The molecular formula of 5-((Benzylthio)methyl)-2-methoxybenzoic acid is C16H16O3S.
What is the molecular weight of 5-((Benzylthio)methyl)-2-methoxybenzoic acid?
The molecular weight of 5-((Benzylthio)methyl)-2-methoxybenzoic acid is 288.08 g/mol.
Where can I buy 5-((Benzylthio)methyl)-2-methoxybenzoic acid?
You can request a quote for 5-((Benzylthio)methyl)-2-methoxybenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-((Benzylthio)methyl)-2-methoxybenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-((Benzylthio)methyl)-2-methoxybenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.