Butyl Isothiocyanate
TL;DR: Butyl Isothiocyanate (CAS 592-82-5) 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-isothiocyanatobutane
Also Known As: Butyl isothiocyanate, 1-Isothiocyanatobutane, n-Butyl isothiocyanate, Butyl mustard oil, Butylisothiocyanate
| Molecular Formula | C5H9NS |
|---|---|
| Molecular Weight | 115.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 115.04557 |
| Heavy Atoms | 7 |
| Complexity | 74.0 |
| Boiling Point | 168.00 °C. @ 760.00 mm Hg |
| Density | 0.952-0.958 |
| Solubility | Insoluble in water |
| Refractive Index | 1.492-1.498 |
Chemical Identifiers
| CAS Number | 592-82-5 |
|---|---|
| SMILES | CCCCN=C=S |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl Isothiocyanate (CAS 592-82-5), with molecular formula C5H9NS and molecular weight 115.05 g/mol. IUPAC: 1-isothiocyanatobutane.
Chemical Property Profile of Butyl Isothiocyanate
Property Insights of Butyl Isothiocyanate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl Isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, Butyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 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 Butyl Isothiocyanate?
The CAS number of Butyl Isothiocyanate is 592-82-5.
What is the molecular formula of Butyl Isothiocyanate?
The molecular formula of Butyl Isothiocyanate is C5H9NS.
What is the molecular weight of Butyl Isothiocyanate?
The molecular weight of Butyl Isothiocyanate is 115.05 g/mol.
Where can I buy Butyl Isothiocyanate?
You can request a quote for Butyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Butyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.