Ethyl isothiocyanate
TL;DR: Ethyl isothiocyanate (CAS 542-85-8) is a chemical compound with molecular formula C3H5NS and molecular weight 87.01427 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
isothiocyanatoethane
Also Known As: Ethyl isothiocyanate, Isothiocyanatoethane, Ethyl mustard oil, Ethane, isothiocyanato-, ETHYLISOTHIOCYANATE
Application Areas
Top 5 of 17 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C3H5NS |
| Molecular Weight | 87.01427 g/mol |
| XLogP | 1.5 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 87.01427 Da |
| Heavy Atoms | 5 |
| Complexity | 53.0 |
| Density | 0.997-1.004 |
| Refractive Index | 1.510-1.515 |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| SMILES | CCN=C=S |
| InChIKey | HBNYJWAFDZLWRS-UHFFFAOYSA-N |
Product Description
Applications: Ethyl isothiocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Ethyl isothiocyanate (CAS 542-85-8) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Ethyl isothiocyanate (CAS 542-85-8) is a heterocyclic building block with the molecular formula C3H5NS and a molecular weight of 87.01 g/mol. Key physical properties include a density of 0.997-1.004 g/cm³, a solubility: Very slightly soluble in water; freely soluble in ether. It is also known as Ethyl isothiocyanate and Isothiocyanatoethane.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 87.01427 g/mol.
What are the applications of Ethyl isothiocyanate?
Ethyl isothiocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Ethyl isothiocyanate (CAS...
Where can I buy Ethyl isothiocyanate?
You can request a quote for Ethyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for Ethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.