Octyl isothiocyanate
TL;DR: Octyl isothiocyanate (CAS 4430-45-9) is a chemical compound with molecular formula C9H17NS and molecular weight 171.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanatooctane
Also Known As: Octyl isothiocyanate, 1-Isothiocyanatooctane, n-Octyl isothiocyanate, octylisothiocyanate, null
| Molecular Formula | C9H17NS |
|---|---|
| Molecular Weight | 171.11 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 171.10817 |
| Heavy Atoms | 11 |
| Complexity | 117.0 |
Chemical Identifiers
| CAS Number | 4430-45-9 |
|---|---|
| SMILES | CCCCCCCCN=C=S |
| InChIKey | YEZHGQZHWKJPCM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Octyl isothiocyanate (CAS 4430-45-9), with molecular formula C9H17NS and molecular weight 171.11 g/mol. IUPAC: 1-isothiocyanatooctane.
Chemical Property Profile of Octyl isothiocyanate
Property Insights of Octyl isothiocyanate
The XLogP value of 5.0 indicates that Octyl 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, Octyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octyl 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 Octyl isothiocyanate?
The CAS number of Octyl isothiocyanate is 4430-45-9.
What is the molecular formula of Octyl isothiocyanate?
The molecular formula of Octyl isothiocyanate is C9H17NS.
What is the molecular weight of Octyl isothiocyanate?
The molecular weight of Octyl isothiocyanate is 171.11 g/mol.
Where can I buy Octyl isothiocyanate?
You can request a quote for Octyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Octyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.