2-Ethylhexyl thiocyanatoacetate
TL;DR: 2-Ethylhexyl thiocyanatoacetate (CAS 5847-55-2) is a chemical compound with molecular formula C11H19NO2S and molecular weight 229.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethylhexyl 2-thiocyanatoacetate
Also Known As: 2-ethylhexyl thiocyanatoacetate, 2-ethylhexyl 2-thiocyanatoacetate, 2-Ethylhexyl (thiocyanato)acetate, THIOCYANATOACETIC ACID, 2-ETHYLHEXYL ESTER
| Molecular Formula | C11H19NO2S |
|---|---|
| Molecular Weight | 229.11 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 229.11365 |
| Heavy Atoms | 15 |
| Complexity | 222.0 |
Chemical Identifiers
| CAS Number | 5847-55-2 |
|---|---|
| SMILES | CCCCC(CC)COC(=O)CSC#N |
| InChIKey | OIUMRZMNCUVNHX-UHFFFAOYSA-N |
Product Overview
2-Ethylhexyl thiocyanatoacetate (CAS 5847-55-2), with molecular formula C11H19NO2S and molecular weight 229.11 g/mol. IUPAC: 2-ethylhexyl 2-thiocyanatoacetate.
Chemical Property Profile of 2-Ethylhexyl thiocyanatoacetate
Property Insights of 2-Ethylhexyl thiocyanatoacetate
The XLogP value of 4.0 indicates that 2-Ethylhexyl thiocyanatoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Ethylhexyl thiocyanatoacetate. Following Lipinski's Rule of Five, 2-Ethylhexyl thiocyanatoacetate has 0 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 2-Ethylhexyl thiocyanatoacetate?
The CAS number of 2-Ethylhexyl thiocyanatoacetate is 5847-55-2.
What is the molecular formula of 2-Ethylhexyl thiocyanatoacetate?
The molecular formula of 2-Ethylhexyl thiocyanatoacetate is C11H19NO2S.
What is the molecular weight of 2-Ethylhexyl thiocyanatoacetate?
The molecular weight of 2-Ethylhexyl thiocyanatoacetate is 229.11 g/mol.
Where can I buy 2-Ethylhexyl thiocyanatoacetate?
You can request a quote for 2-Ethylhexyl thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethylhexyl thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethylhexyl thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.