Tert-butyl thiocyanatoacetate
TL;DR: Tert-butyl thiocyanatoacetate (CAS 41894-76-2) is a chemical compound with molecular formula C7H11NO2S and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-thiocyanatoacetate
Also Known As: tert-butyl thiocyanatoacetate, tert-butyl 2-thiocyanatoacetate, TERT-BUTYL 2-(CYANOSULFANYL)ACETATE, tert-Butyl (thiocyanato)acetate, 2-Thiocyanatoacetic acid tert-butyl ester
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 186.0 |
Chemical Identifiers
| CAS Number | 41894-76-2 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CSC#N |
| InChIKey | MDKSOTHDHUOCOC-UHFFFAOYSA-N |
Product Overview
Tert-butyl thiocyanatoacetate (CAS 41894-76-2), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: tert-butyl 2-thiocyanatoacetate.
Chemical Property Profile of Tert-butyl thiocyanatoacetate
Property Insights of Tert-butyl thiocyanatoacetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl thiocyanatoacetate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Tert-butyl thiocyanatoacetate. Following Lipinski's Rule of Five, Tert-butyl 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 Tert-butyl thiocyanatoacetate?
The CAS number of Tert-butyl thiocyanatoacetate is 41894-76-2.
What is the molecular formula of Tert-butyl thiocyanatoacetate?
The molecular formula of Tert-butyl thiocyanatoacetate is C7H11NO2S.
What is the molecular weight of Tert-butyl thiocyanatoacetate?
The molecular weight of Tert-butyl thiocyanatoacetate is 173.05 g/mol.
Where can I buy Tert-butyl thiocyanatoacetate?
You can request a quote for Tert-butyl thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.