Amyl isothiocyanate
TL;DR: Amyl isothiocyanate (CAS 629-12-9) 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-isothiocyanatopentane
Also Known As: Pentyl isothiocyanate, 1-Isothiocyanatopentane, Amyl isothiocyanate, n-Amyl isothiocyanate, 1-pentyl isothiocyanate
| Molecular Formula | C6H11NS |
|---|---|
| Molecular Weight | 129.06 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 129.06122 |
| Heavy Atoms | 8 |
| Complexity | 84.0 |
| Boiling Point | 117.00 to 119.00 °C. @ 70.00 mm Hg |
| Density | 0.942-0948 (20°) |
| Solubility | very slightly |
| Refractive Index | 1.495-1.501 |
Chemical Identifiers
| CAS Number | 629-12-9 |
|---|---|
| SMILES | CCCCCN=C=S |
| InChIKey | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Amyl isothiocyanate (CAS 629-12-9), with molecular formula C6H11NS and molecular weight 129.06 g/mol. IUPAC: 1-isothiocyanatopentane.
Chemical Property Profile of Amyl isothiocyanate
Property Insights of Amyl isothiocyanate
The XLogP value of 3.5 indicates that Amyl 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, Amyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Amyl 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 Amyl isothiocyanate?
The CAS number of Amyl isothiocyanate is 629-12-9.
What is the molecular formula of Amyl isothiocyanate?
The molecular formula of Amyl isothiocyanate is C6H11NS.
What is the molecular weight of Amyl isothiocyanate?
The molecular weight of Amyl isothiocyanate is 129.06 g/mol.
Where can I buy Amyl isothiocyanate?
You can request a quote for Amyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Amyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Amyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.