Erucin
TL;DR: Erucin (CAS 4430-36-8) is a chemical compound with molecular formula C6H11NS2 and molecular weight 161.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Erucin
1-isothiocyanato-4-methylsulfanylbutane
Also Known As: Erucin, 4-methylthiobutyl isothiocyanate, 4-(Methylthio)butyl isothiocyanate, 1-isothiocyanato-4-methylsulfanylbutane, (4-isothiocyanatobutyl)(methyl)sulfane
| Molecular Formula | C6H11NS2 |
|---|---|
| Molecular Weight | 161.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 161.0333 |
| Heavy Atoms | 9 |
| Complexity | 97.0 |
| Density | 1.080-1.086 (20°) |
| Solubility | very slightly |
| Refractive Index | 1.551-1.556 |
Chemical Identifiers
| CAS Number | 4430-36-8 |
|---|---|
| SMILES | CSCCCCN=C=S |
| InChIKey | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Erucin (CAS 4430-36-8), with molecular formula C6H11NS2 and molecular weight 161.03 g/mol. IUPAC: 1-isothiocyanato-4-methylsulfanylbutane.
Chemical Property Profile of Erucin
Property Insights of Erucin
The XLogP value of 3.0 indicates that Erucin 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 Erucin. Following Lipinski's Rule of Five, Erucin 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 Erucin?
The CAS number of Erucin is 4430-36-8.
What is the molecular formula of Erucin?
The molecular formula of Erucin is C6H11NS2.
What is the molecular weight of Erucin?
The molecular weight of Erucin is 161.03 g/mol.
Where can I buy Erucin?
You can request a quote for Erucin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Erucin?
Yes, KEHONG BIO provides custom synthesis services for Erucin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.