硫氰酸乙酯
TL;DR: 硫氰酸乙酯 (CAS 542-90-5) is a chemical compound with molecular formula C3H5NS and molecular weight 87.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硫氰酸乙酯
ethyl thiocyanate
Also Known As: ETHYL THIOCYANATE, Ethylthiocyanate, Ethyl rhodanate, Aethylrhodanid, Ethyl rhodanide
| Molecular Formula | C3H5NS |
|---|---|
| Molecular Weight | 87.01 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 87.01427 |
| Heavy Atoms | 5 |
| Complexity | 51.0 |
| Melting Point | -85.6 °C |
| Boiling Point | 146.1 °C at 760 mmHg |
| Density | 1.007 at 23.0 °C |
| Solubility | Insoluble in water; miscible in ethanol, ethyl ether; soluble in chloroform |
| Vapor Pressure | 4.83 [mmHg] |
| Refractive Index | 1.4684 @ 15 °C |
Chemical Identifiers
| CAS Number | 542-90-5 |
|---|---|
| SMILES | CCSC#N |
| InChIKey | WFCLYEAZTHWNEH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
硫氰酸乙酯 (CAS 542-90-5), with molecular formula C3H5NS and molecular weight 87.01 g/mol. IUPAC: ethyl thiocyanate.
Chemical Property Profile of 硫氰酸乙酯
Property Insights of 硫氰酸乙酯
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 硫氰酸乙酯. With a topological polar surface area (TPSA) of 49.1 Ų, 硫氰酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 硫氰酸乙酯 has 0 hydrogen bond donor(s) and 2 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 硫氰酸乙酯?
The CAS number of 硫氰酸乙酯 is 542-90-5.
What is the molecular formula of 硫氰酸乙酯?
The molecular formula of 硫氰酸乙酯 is C3H5NS.
What is the molecular weight of 硫氰酸乙酯?
The molecular weight of 硫氰酸乙酯 is 87.01 g/mol.
Where can I buy 硫氰酸乙酯?
You can request a quote for 硫氰酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫氰酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 硫氰酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.