Isoamyl isothiocyanate
TL;DR: Isoamyl isothiocyanate (CAS 628-03-5) is a chemical compound with molecular formula C6H11NS and molecular weight 129.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methylbutane
Also Known As: 3-Methylbutyl isothiocyanate, 1-Isothiocyanato-3-methylbutane, isoamyl isothiocyanate, Zidapumide, 3-methylbutylisothiocyanate
| Molecular Formula | C6H11NS |
|---|---|
| Molecular Weight | 129.06 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 129.06122 |
| Heavy Atoms | 8 |
| Complexity | 92.0 |
| Boiling Point | 183.00 to 184.00 °C. @ 760.00 mm Hg |
| Density | 0.939-0.945 |
| Solubility | very slightly |
| Refractive Index | 1.493-1.499 |
Chemical Identifiers
| CAS Number | 628-03-5 |
|---|---|
| SMILES | CC(C)CCN=C=S |
| InChIKey | JATNWMBUDXLMEO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isoamyl isothiocyanate (CAS 628-03-5), with molecular formula C6H11NS and molecular weight 129.06 g/mol. IUPAC: 1-isothiocyanato-3-methylbutane.
Chemical Property Profile of Isoamyl isothiocyanate
Property Insights of Isoamyl isothiocyanate
The XLogP value of 3.3 indicates that Isoamyl 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, Isoamyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoamyl 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 Isoamyl isothiocyanate?
The CAS number of Isoamyl isothiocyanate is 628-03-5.
What is the molecular formula of Isoamyl isothiocyanate?
The molecular formula of Isoamyl isothiocyanate is C6H11NS.
What is the molecular weight of Isoamyl isothiocyanate?
The molecular weight of Isoamyl isothiocyanate is 129.06 g/mol.
Where can I buy Isoamyl isothiocyanate?
You can request a quote for Isoamyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoamyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Isoamyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.