Methyl isothiocyanate
TL;DR: Methyl isothiocyanate (CAS 556-61-6) is a chemical compound with molecular formula C2H3NS and molecular weight 72.99862 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methylimino(sulfanylidene)methane
Also Known As: METHYL ISOTHIOCYANATE, Isothiocyanatomethane, Mitc, Trapex, Methyl mustard
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C2H3NS |
| Molecular Weight | 72.99862 g/mol |
| XLogP | 0.9 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 72.99862 Da |
| Heavy Atoms | 4 |
| Complexity | 44.0 |
| Melting Point | 95 to 97 °F (EPA, 1998) |
| Boiling Point | 246 °F at 760 mmHg (EPA, 1998) |
| Density | 1.069 at 98.6 °F (EPA, 1998) - Denser than water; will sink |
| Flash Point | 20 °F |
| Vapor Pressure | 39.29 mmHg (USCG, 1999) |
| Refractive Index | Index of refraction: 1.5258 for 37 °C/D |
| Solubility | Readily soluble in common organic solvents, such as ethanol, methanol, acetone, cyclohexanone, dichloromethane, chloroform, carbon tetrachloride, benzene, xylene, petroleum ether, and mineral oils. |
| SMILES | CN=C=S |
| InChIKey | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
Product Description
Applications: Methyl 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. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Methyl isothiocyanate is a heterocyclic building block identified by CAS number 556-61-6 and the molecular formula C2H3NS and a molecular weight of 73 g/mol. Physically, the compound has a density of 1.069 at 98.6 °F (EPA, 1998) - Denser than water; will sink g/cm³, a solubility: Readily soluble in common organic solvents, such as ethanol, methanol, acetone, cyclohexanone, dichloromethane, chloroform, carbon tetrachloride, benzene, xylene, petroleum ether, and mineral oils. Synonyms include METHYL ISOTHIOCYANATE and Isothiocyanatomethane.
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 Methyl isothiocyanate
Property Insights of Methyl isothiocyanate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Methyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 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 Methyl isothiocyanate?
The CAS number of Methyl isothiocyanate is 556-61-6.
What is the molecular formula of Methyl isothiocyanate?
The molecular formula of Methyl isothiocyanate is C2H3NS.
What is the molecular weight of Methyl isothiocyanate?
The molecular weight of Methyl isothiocyanate is 72.99862 g/mol.
What are the applications of Methyl isothiocyanate?
Methyl 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. Available from CoreyChem as both catalog item and...
Where can I buy Methyl isothiocyanate?
You can request a quote for Methyl isothiocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl isothiocyanate?
Yes, CoreyChem provides custom synthesis services for Methyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.