6-Methylthiohexyl isothiocyanate
TL;DR: 6-Methylthiohexyl isothiocyanate (CAS 5430-25-1) is a chemical compound with molecular formula C8H15NS2 and molecular weight 189.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-6-methylsulfanylhexane
Also Known As: Lesquerellin, 6-methylthiohexyl isothiocyanate, 1-Isothiocyanato-6-(methylthio)hexane, 1-isothiocyanato-6-(methylsulfanyl)hexane, 6-(Methylthio)hexyl isothiocyanate
| Molecular Formula | C8H15NS2 |
|---|---|
| Molecular Weight | 189.06 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 189.06459 |
| Heavy Atoms | 11 |
| Complexity | 119.0 |
| Density | 1.035-1.041 (20°) |
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Refractive Index | 1.534-1.540 |
Chemical Identifiers
| CAS Number | 5430-25-1 |
|---|---|
| SMILES | CSCCCCCCN=C=S |
| InChIKey | YIBXPFAXPUDDTK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Methylthiohexyl isothiocyanate (CAS 5430-25-1), with molecular formula C8H15NS2 and molecular weight 189.06 g/mol. IUPAC: 1-isothiocyanato-6-methylsulfanylhexane.
Chemical Property Profile of 6-Methylthiohexyl isothiocyanate
Property Insights of 6-Methylthiohexyl isothiocyanate
The XLogP value of 3.7 indicates that 6-Methylthiohexyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Methylthiohexyl isothiocyanate. Following Lipinski's Rule of Five, 6-Methylthiohexyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 6-Methylthiohexyl isothiocyanate?
The CAS number of 6-Methylthiohexyl isothiocyanate is 5430-25-1.
What is the molecular formula of 6-Methylthiohexyl isothiocyanate?
The molecular formula of 6-Methylthiohexyl isothiocyanate is C8H15NS2.
What is the molecular weight of 6-Methylthiohexyl isothiocyanate?
The molecular weight of 6-Methylthiohexyl isothiocyanate is 189.06 g/mol.
Where can I buy 6-Methylthiohexyl isothiocyanate?
You can request a quote for 6-Methylthiohexyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Methylthiohexyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 6-Methylthiohexyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.