异硫氰酸甲酯
TL;DR: 异硫氰酸甲酯 (CAS 556-61-6) is a chemical compound with molecular formula C2H3NS and molecular weight 73.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸甲酯
methylimino(sulfanylidene)methane
Also Known As: METHYL ISOTHIOCYANATE, Isothiocyanatomethane, Mitc, Trapex, Methyl mustard
| Molecular Formula | C2H3NS |
|---|---|
| Molecular Weight | 73.00 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 72.99862 |
| Heavy Atoms | 4 |
| Complexity | 44.0 |
| Melting Point | 95 to 36.1 °C |
| Boiling Point | 118.9 °C at 760 mmHg |
| Density | 1.069 at 37.0 °C |
| Solubility | Readily soluble in common organic solvents, such as ethanol, methanol, acetone, cyclohexanone, dichloromethane, chloroform, carbon tetrachloride, benzene, xylene, petroleum ether, and mineral oils. |
| Flash Point | -6.7 °C |
| Vapor Pressure | 39.29 mmHg |
| Refractive Index | 1.5258 for 37 °C |
Chemical Identifiers
| CAS Number | 556-61-6 |
|---|---|
| SMILES | CN=C=S |
| InChIKey | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 19 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸甲酯 (CAS 556-61-6), with molecular formula C2H3NS and molecular weight 73.00 g/mol. IUPAC: methylimino(sulfanylidene)methane.
Chemical Property Profile of 异硫氰酸甲酯
Property Insights of 异硫氰酸甲酯
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸甲酯. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸甲酯 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 异硫氰酸甲酯?
The CAS number of 异硫氰酸甲酯 is 556-61-6.
What is the molecular formula of 异硫氰酸甲酯?
The molecular formula of 异硫氰酸甲酯 is C2H3NS.
What is the molecular weight of 异硫氰酸甲酯?
The molecular weight of 异硫氰酸甲酯 is 73.00 g/mol.
Where can I buy 异硫氰酸甲酯?
You can request a quote for 异硫氰酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.