Isobutyl isothiocyanate
TL;DR: Isobutyl isothiocyanate (CAS 591-82-2) is a chemical compound with molecular formula C5H9NS and molecular weight 115.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-2-methylpropane
Also Known As: Isobutyl isothiocyanate, 1-Isothiocyanato-2-methylpropane, i-Butyl isothiocyanate, Isobutylisothiocyanate, 2-Methylpropyl isothiocyanate
| Molecular Formula | C5H9NS |
|---|---|
| Molecular Weight | 115.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 115.04557 |
| Heavy Atoms | 7 |
| Complexity | 82.0 |
| Density | 0.935-0.945 |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Refractive Index | 1.491-1.499 |
Chemical Identifiers
| CAS Number | 591-82-2 |
|---|---|
| SMILES | CC(C)CN=C=S |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl isothiocyanate (CAS 591-82-2), with molecular formula C5H9NS and molecular weight 115.05 g/mol. IUPAC: 1-isothiocyanato-2-methylpropane.
Chemical Property Profile of Isobutyl isothiocyanate
Property Insights of Isobutyl isothiocyanate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Isobutyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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 Isobutyl isothiocyanate?
The CAS number of Isobutyl isothiocyanate is 591-82-2.
What is the molecular formula of Isobutyl isothiocyanate?
The molecular formula of Isobutyl isothiocyanate is C5H9NS.
What is the molecular weight of Isobutyl isothiocyanate?
The molecular weight of Isobutyl isothiocyanate is 115.05 g/mol.
Where can I buy Isobutyl isothiocyanate?
You can request a quote for Isobutyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.