3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid
TL;DR: 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid (CAS 845781-45-5) is a chemical compound with molecular formula C13H16O3S and molecular weight 252.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoic acid
Also Known As: 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid, 3-methyl-5-oxo-(4-thiomethylphenyl)valeric acid, 3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoic acid, 3-methyl-5-(4-methylsulfanylphenyl)-5-oxo-pentanoic Acid, 3-Methyl-5-oxo-5-(4-thioformylphenyl)pentanoic acid
| Molecular Formula | C13H16O3S |
|---|---|
| Molecular Weight | 252.08 g/mol |
| LogP | 3.0921 |
| Topological Polar Surface Area | 54.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 252.08202 |
| Heavy Atoms | 17 |
| Complexity | 397.63052 |
Chemical Identifiers
| CAS Number | 845781-45-5 |
|---|---|
| SMILES | CC(CC(=O)C1=CC=C(C=C1)SC)CC(=O)O |
Product Overview
3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid (CAS 845781-45-5), with molecular formula C13H16O3S and molecular weight 252.08 g/mol. IUPAC: 3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoic acid.
Chemical Property Profile of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid
Property Insights of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid
The XLogP value of 3.0921 indicates that 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.37 Ų, 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric 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-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid?
The CAS number of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid is 845781-45-5.
What is the molecular formula of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid?
The molecular formula of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid is C13H16O3S.
What is the molecular weight of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid?
The molecular weight of 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid is 252.08 g/mol.
Where can I buy 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid?
You can request a quote for 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-5-oxo-5-(4-thiomethylphenyl)valeric acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.