(3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate
TL;DR: (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate (CAS 6338-71-2) is a chemical compound with molecular formula C12H19NO2S and molecular weight 241.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetate
Also Known As: 2-thiocyanatoacetate, (3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetate, 3,3,5-trimethylcyclohexyl thiocyanatoacetate, 3,3,5-Trimethylcyclohexyl (thiocyanato)acetate, Acetic acid,2-thiocyanato-, 3,3,5-trimethylcyclohexyl ester
| Molecular Formula | C12H19NO2S |
|---|---|
| Molecular Weight | 241.11 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 241.11365 |
| Heavy Atoms | 16 |
| Complexity | 305.0 |
Chemical Identifiers
| CAS Number | 6338-71-2 |
|---|---|
| SMILES | CC1CC(CC(C1)(C)C)OC(=O)CSC#N |
| InChIKey | QAMJSLWZOIZUIZ-UHFFFAOYSA-N |
Product Overview
(3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate (CAS 6338-71-2), with molecular formula C12H19NO2S and molecular weight 241.11 g/mol. IUPAC: (3,3,5-trimethylcyclohexyl) 2-thiocyanatoacetate.
Chemical Property Profile of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate
Property Insights of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate
The XLogP value of 3.9 indicates that (3,3,5-Trimethylcyclohexyl) 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 (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate. Following Lipinski's Rule of Five, (3,3,5-Trimethylcyclohexyl) 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 (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate?
The CAS number of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate is 6338-71-2.
What is the molecular formula of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate?
The molecular formula of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate is C12H19NO2S.
What is the molecular weight of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate?
The molecular weight of (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate is 241.11 g/mol.
Where can I buy (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate?
You can request a quote for (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for (3,3,5-Trimethylcyclohexyl) 2-thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.