Ethyl isothiocyanate
TL;DR: Ethyl isothiocyanate (CAS 542-85-8) 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.
isothiocyanatoethane
Also Known As: Ethyl isothiocyanate, Isothiocyanatoethane, Ethyl mustard oil, Ethane, isothiocyanato-, ETHYLISOTHIOCYANATE
| Molecular Formula | C3H5NS |
|---|---|
| Molecular Weight | 87.01 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 87.01427 |
| Heavy Atoms | 5 |
| Complexity | 53.0 |
| Density | 0.997-1.004 |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Refractive Index | 1.510-1.515 |
Chemical Identifiers
| CAS Number | 542-85-8 |
|---|---|
| SMILES | CCN=C=S |
| InChIKey | HBNYJWAFDZLWRS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl isothiocyanate (CAS 542-85-8), with molecular formula C3H5NS and molecular weight 87.01 g/mol. IUPAC: isothiocyanatoethane.
Chemical Property Profile of Ethyl isothiocyanate
Property Insights of Ethyl isothiocyanate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Ethyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl isothiocyanate 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 Ethyl isothiocyanate?
The CAS number of Ethyl isothiocyanate is 542-85-8.
What is the molecular formula of Ethyl isothiocyanate?
The molecular formula of Ethyl isothiocyanate is C3H5NS.
What is the molecular weight of Ethyl isothiocyanate?
The molecular weight of Ethyl isothiocyanate is 87.01 g/mol.
Where can I buy Ethyl isothiocyanate?
You can request a quote for Ethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.