2-Butyl isothiocyanate
TL;DR: 2-Butyl isothiocyanate (CAS 4426-79-3) 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.
2-isothiocyanatobutane
Also Known As: sec-Butyl isothiocyanate, 2-Isothiocyanatobutane, 2-Butyl isothiocyanate, Butane, 2-isothiocyanato-, 2-Butylisothiocyanate
| 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 | 84.0 |
| Density | 0.938-0.946 |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Refractive Index | 1.490-1.497 |
Chemical Identifiers
| CAS Number | 4426-79-3 |
|---|---|
| SMILES | CCC(C)N=C=S |
| InChIKey | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Butyl isothiocyanate (CAS 4426-79-3), with molecular formula C5H9NS and molecular weight 115.05 g/mol. IUPAC: 2-isothiocyanatobutane.
Chemical Property Profile of 2-Butyl isothiocyanate
Property Insights of 2-Butyl isothiocyanate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Butyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butyl 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 2-Butyl isothiocyanate?
The CAS number of 2-Butyl isothiocyanate is 4426-79-3.
What is the molecular formula of 2-Butyl isothiocyanate?
The molecular formula of 2-Butyl isothiocyanate is C5H9NS.
What is the molecular weight of 2-Butyl isothiocyanate?
The molecular weight of 2-Butyl isothiocyanate is 115.05 g/mol.
Where can I buy 2-Butyl isothiocyanate?
You can request a quote for 2-Butyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Butyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.