2-Thiocyanatoethyl acetate
TL;DR: 2-Thiocyanatoethyl acetate (CAS 20578-45-4) is a chemical compound with molecular formula C5H7NO2S and molecular weight 145.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-thiocyanatoethyl acetate
Also Known As: 2-thiocyanatoethyl acetate, Rhodanacetic acid ethyl, 1-Acetoxy-2-thiocyanatoethan, 2-(Thiocyanato)ethyl acetate, Thiocyanic acid 2-(acetyloxy)ethyl
| Molecular Formula | C5H7NO2S |
|---|---|
| Molecular Weight | 145.02 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 145.01974 |
| Heavy Atoms | 9 |
| Complexity | 137.0 |
Chemical Identifiers
| CAS Number | 20578-45-4 |
|---|---|
| SMILES | CC(=O)OCCSC#N |
| InChIKey | XZMHKDXDUWRHNB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Thiocyanatoethyl acetate (CAS 20578-45-4), with molecular formula C5H7NO2S and molecular weight 145.02 g/mol. IUPAC: 2-thiocyanatoethyl acetate.
Chemical Property Profile of 2-Thiocyanatoethyl acetate
Property Insights of 2-Thiocyanatoethyl acetate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Thiocyanatoethyl acetate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Thiocyanatoethyl acetate. Following Lipinski's Rule of Five, 2-Thiocyanatoethyl acetate 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-Thiocyanatoethyl acetate?
The CAS number of 2-Thiocyanatoethyl acetate is 20578-45-4.
What is the molecular formula of 2-Thiocyanatoethyl acetate?
The molecular formula of 2-Thiocyanatoethyl acetate is C5H7NO2S.
What is the molecular weight of 2-Thiocyanatoethyl acetate?
The molecular weight of 2-Thiocyanatoethyl acetate is 145.02 g/mol.
Where can I buy 2-Thiocyanatoethyl acetate?
You can request a quote for 2-Thiocyanatoethyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Thiocyanatoethyl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Thiocyanatoethyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.