![2-[(3-Methylbutyl)thio]benzoic acid structure](/static/products/1783/17839-63-3.webp)
2-[(3-Methylbutyl)thio]benzoic acid
TL;DR: 2-[(3-Methylbutyl)thio]benzoic acid (CAS 17839-63-3) is a chemical compound with molecular formula C12H16O2S and molecular weight 224.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-methylbutylsulfanyl)benzoic acid
Also Known As: 2-[(3-methylbutyl)thio]benzoic acid, 2-[(3-methylbutyl)sulfanyl]benzoic acid, 2-(Isopentylthio)benzoic acid, 2-(3-methylbutylsulfanyl)benzoic Acid, 2-(Isopentylthio)benzoicacid
| Molecular Formula | C12H16O2S |
|---|---|
| Molecular Weight | 224.09 g/mol |
| LogP | 3.523 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 224.0871 |
| Heavy Atoms | 15 |
| Complexity | 334.14893 |
Chemical Identifiers
| CAS Number | 17839-63-3 |
|---|---|
| SMILES | CC(C)CCSC1=CC=CC=C1C(=O)O |
Product Overview
2-[(3-Methylbutyl)thio]benzoic acid (CAS 17839-63-3), with molecular formula C12H16O2S and molecular weight 224.09 g/mol. IUPAC: 2-(3-methylbutylsulfanyl)benzoic acid.
Chemical Property Profile of 2-[(3-Methylbutyl)thio]benzoic acid
Property Insights of 2-[(3-Methylbutyl)thio]benzoic acid
The XLogP value of 3.523 indicates that 2-[(3-Methylbutyl)thio]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 2-[(3-Methylbutyl)thio]benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-[(3-Methylbutyl)thio]benzoic acid has 1 hydrogen bond donor(s) and 2 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 2-[(3-Methylbutyl)thio]benzoic acid?
The CAS number of 2-[(3-Methylbutyl)thio]benzoic acid is 17839-63-3.
What is the molecular formula of 2-[(3-Methylbutyl)thio]benzoic acid?
The molecular formula of 2-[(3-Methylbutyl)thio]benzoic acid is C12H16O2S.
What is the molecular weight of 2-[(3-Methylbutyl)thio]benzoic acid?
The molecular weight of 2-[(3-Methylbutyl)thio]benzoic acid is 224.09 g/mol.
Where can I buy 2-[(3-Methylbutyl)thio]benzoic acid?
You can request a quote for 2-[(3-Methylbutyl)thio]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(3-Methylbutyl)thio]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(3-Methylbutyl)thio]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.