Ethyl 3-isothiocyanatopropionate
TL;DR: Ethyl 3-isothiocyanatopropionate (CAS 17126-62-4) 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.
ethyl 3-isothiocyanatopropanoate
Also Known As: Ethyl 3-isothiocyanatopropionate, ethyl 3-isothiocyanatopropanoate, Ethyl 3-isothiocyanatopropionate,, ethyl-3-isothiocynato propionate, 3-Isothiocyanatopropionic acid ethyl ester
| Molecular Formula | C6H9NO2S |
|---|---|
| Molecular Weight | 159.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 159.0354 |
| Heavy Atoms | 10 |
| Complexity | 152.0 |
Chemical Identifiers
| CAS Number | 17126-62-4 |
|---|---|
| SMILES | CCOC(=O)CCN=C=S |
| InChIKey | UPTRONYNXNYITM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-isothiocyanatopropionate (CAS 17126-62-4), with molecular formula C6H9NO2S and molecular weight 159.04 g/mol. IUPAC: ethyl 3-isothiocyanatopropanoate.
Chemical Property Profile of Ethyl 3-isothiocyanatopropionate
Property Insights of Ethyl 3-isothiocyanatopropionate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-isothiocyanatopropionate. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-isothiocyanatopropionate. Following Lipinski's Rule of Five, Ethyl 3-isothiocyanatopropionate 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 Ethyl 3-isothiocyanatopropionate?
The CAS number of Ethyl 3-isothiocyanatopropionate is 17126-62-4.
What is the molecular formula of Ethyl 3-isothiocyanatopropionate?
The molecular formula of Ethyl 3-isothiocyanatopropionate is C6H9NO2S.
What is the molecular weight of Ethyl 3-isothiocyanatopropionate?
The molecular weight of Ethyl 3-isothiocyanatopropionate is 159.04 g/mol.
Where can I buy Ethyl 3-isothiocyanatopropionate?
You can request a quote for Ethyl 3-isothiocyanatopropionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-isothiocyanatopropionate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-isothiocyanatopropionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.