Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate
TL;DR: Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate (CAS 16545-53-2) is a chemical compound with molecular formula C29H50O3S and molecular weight 478.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octadecyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetate
Also Known As: Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate, Octadecyl [[(4-hydroxy-3,5-dimethylphenyl)methyl]thio]acetate, octadecyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetate, octadecyl[(4-hydroxy-3,5-dimethylbenzyl)sulfanyl]acetate, Octadecyl {[(4-hydroxy-3,5-dimethylphenyl)methyl]sulfanyl}acetate
| Molecular Formula | C29H50O3S |
|---|---|
| Molecular Weight | 478.35 g/mol |
| LogP | 11.5 |
| Topological Polar Surface Area | 71.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 22 |
| Exact Mass | 478.34805 |
| Heavy Atoms | 33 |
| Complexity | 444.0 |
Chemical Identifiers
| CAS Number | 16545-53-2 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCCOC(=O)CSCC1=CC(=C(C(=C1)C)O)C |
| InChIKey | IXVLEAZXSJJKFR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate (CAS 16545-53-2), with molecular formula C29H50O3S and molecular weight 478.35 g/mol. IUPAC: octadecyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylsulfanyl]acetate.
Chemical Property Profile of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate
Property Insights of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate
The XLogP value of 11.5 indicates that Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate 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 Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate. Following Lipinski's Rule of Five, Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate?
The CAS number of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate is 16545-53-2.
What is the molecular formula of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate?
The molecular formula of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate is C29H50O3S.
What is the molecular weight of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate?
The molecular weight of Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate is 478.35 g/mol.
Where can I buy Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate?
You can request a quote for Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate?
Yes, KEHONG BIO provides custom synthesis services for Octadecyl (((4-hydroxy-3,5-dimethylphenyl)methyl)thio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.