Methallyl isothiocyanate
TL;DR: Methallyl isothiocyanate (CAS 41834-90-6) is a chemical compound with molecular formula C5H7NS and molecular weight 113.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isothiocyanato-2-methylprop-1-ene
Also Known As: Methallyl isothiocyanate, 3-isothiocyanato-2-methylprop-1-ene, 2-Methylallyl isothiocyanate, METHALLYL ISOTHIOCYANATE TECH, Methallyl isothiocyanate, technical
| Molecular Formula | C5H7NS |
|---|---|
| Molecular Weight | 113.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 113.02992 |
| Heavy Atoms | 7 |
| Complexity | 111.0 |
Chemical Identifiers
| CAS Number | 41834-90-6 |
|---|---|
| SMILES | CC(=C)CN=C=S |
| InChIKey | SFCQVEDGNZVACI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methallyl isothiocyanate (CAS 41834-90-6), with molecular formula C5H7NS and molecular weight 113.03 g/mol. IUPAC: 3-isothiocyanato-2-methylprop-1-ene.
Chemical Property Profile of Methallyl isothiocyanate
Property Insights of Methallyl isothiocyanate
The XLogP value of 3.0 indicates that Methallyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Methallyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methallyl 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 Methallyl isothiocyanate?
The CAS number of Methallyl isothiocyanate is 41834-90-6.
What is the molecular formula of Methallyl isothiocyanate?
The molecular formula of Methallyl isothiocyanate is C5H7NS.
What is the molecular weight of Methallyl isothiocyanate?
The molecular weight of Methallyl isothiocyanate is 113.03 g/mol.
Where can I buy Methallyl isothiocyanate?
You can request a quote for Methallyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methallyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Methallyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.