Hexyl 2-thiocyanatoacetate
TL;DR: Hexyl 2-thiocyanatoacetate (CAS 13287-48-4) is a chemical compound with molecular formula C9H15NO2S and molecular weight 201.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 2-thiocyanatoacetate
Also Known As: hexyl 2-thiocyanatoacetate, Hexyl=thiocyanatoacetate, Thiocyanatoacetic acid hexyl ester, n- Hexyl-thiocyano-acetat, Hexyl (thiocyanato)acetate
| Molecular Formula | C9H15NO2S |
|---|---|
| Molecular Weight | 201.08 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 201.08235 |
| Heavy Atoms | 13 |
| Complexity | 185.0 |
Chemical Identifiers
| CAS Number | 13287-48-4 |
|---|---|
| SMILES | CCCCCCOC(=O)CSC#N |
| InChIKey | USSDLSWIXCOFDV-UHFFFAOYSA-N |
Product Overview
Hexyl 2-thiocyanatoacetate (CAS 13287-48-4), with molecular formula C9H15NO2S and molecular weight 201.08 g/mol. IUPAC: hexyl 2-thiocyanatoacetate.
Chemical Property Profile of Hexyl 2-thiocyanatoacetate
Property Insights of Hexyl 2-thiocyanatoacetate
The XLogP value of 3.2 indicates that Hexyl 2-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 Hexyl 2-thiocyanatoacetate. Following Lipinski's Rule of Five, Hexyl 2-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 Hexyl 2-thiocyanatoacetate?
The CAS number of Hexyl 2-thiocyanatoacetate is 13287-48-4.
What is the molecular formula of Hexyl 2-thiocyanatoacetate?
The molecular formula of Hexyl 2-thiocyanatoacetate is C9H15NO2S.
What is the molecular weight of Hexyl 2-thiocyanatoacetate?
The molecular weight of Hexyl 2-thiocyanatoacetate is 201.08 g/mol.
Where can I buy Hexyl 2-thiocyanatoacetate?
You can request a quote for Hexyl 2-thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl 2-thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl 2-thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.