Propyl 2-thiocyanatoacetate
TL;DR: Propyl 2-thiocyanatoacetate (CAS 5349-21-3) is a chemical compound with molecular formula C6H9NO2S and molecular weight 159.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propyl 2-thiocyanatoacetate
Also Known As: Propyl thiocyanatoacetate, propyl 2-thiocyanatoacetate, Thiocyanatoacetic acid propyl ester, n-Propyl-thiocyano-acetat, Acetic acid, propyl ester
| Molecular Formula | C6H9NO2S |
|---|---|
| Molecular Weight | 159.04 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 159.0354 |
| Heavy Atoms | 10 |
| Complexity | 149.0 |
Chemical Identifiers
| CAS Number | 5349-21-3 |
|---|---|
| SMILES | CCCOC(=O)CSC#N |
| InChIKey | CVNWOVUZADASQH-UHFFFAOYSA-N |
Product Overview
Propyl 2-thiocyanatoacetate (CAS 5349-21-3), with molecular formula C6H9NO2S and molecular weight 159.04 g/mol. IUPAC: propyl 2-thiocyanatoacetate.
Chemical Property Profile of Propyl 2-thiocyanatoacetate
Property Insights of Propyl 2-thiocyanatoacetate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propyl 2-thiocyanatoacetate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Propyl 2-thiocyanatoacetate. Following Lipinski's Rule of Five, Propyl 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 Propyl 2-thiocyanatoacetate?
The CAS number of Propyl 2-thiocyanatoacetate is 5349-21-3.
What is the molecular formula of Propyl 2-thiocyanatoacetate?
The molecular formula of Propyl 2-thiocyanatoacetate is C6H9NO2S.
What is the molecular weight of Propyl 2-thiocyanatoacetate?
The molecular weight of Propyl 2-thiocyanatoacetate is 159.04 g/mol.
Where can I buy Propyl 2-thiocyanatoacetate?
You can request a quote for Propyl 2-thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propyl 2-thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Propyl 2-thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.