Iberin
TL;DR: Iberin (CAS 505-44-2) is a chemical compound with molecular formula C5H9NOS2 and molecular weight 163.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methylsulfinylpropane
Also Known As: Iberin, sulfpraphane, IMSP, 3-Methylsulfinylpropyl isothiocyanate, Iberin?
| Molecular Formula | C5H9NOS2 |
|---|---|
| Molecular Weight | 163.01 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 163.01256 |
| Heavy Atoms | 9 |
| Complexity | 140.0 |
Chemical Identifiers
| CAS Number | 505-44-2 |
|---|---|
| SMILES | CS(=O)CCCN=C=S |
| InChIKey | LELAOEBVZLPXAZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Iberin (CAS 505-44-2), with molecular formula C5H9NOS2 and molecular weight 163.01 g/mol. IUPAC: 1-isothiocyanato-3-methylsulfinylpropane.
Chemical Property Profile of Iberin
Property Insights of Iberin
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Iberin. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Iberin. Following Lipinski's Rule of Five, Iberin has 0 hydrogen bond donor(s) and 4 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 Iberin?
The CAS number of Iberin is 505-44-2.
What is the molecular formula of Iberin?
The molecular formula of Iberin is C5H9NOS2.
What is the molecular weight of Iberin?
The molecular weight of Iberin is 163.01 g/mol.
Where can I buy Iberin?
You can request a quote for Iberin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Iberin?
Yes, KEHONG BIO provides custom synthesis services for Iberin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.