3-Methylthiopropyl isothiocyanate
TL;DR: 3-Methylthiopropyl isothiocyanate (CAS 505-79-3) is a chemical compound with molecular formula C5H9NS2 and molecular weight 147.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methylsulfanylpropane
Also Known As: Iberverin, 3-(Methylthio)propyl isothiocyanate, Ibervirin, 3-Methylthiopropyl isothiocyanate, radish isothiocyanate
| Molecular Formula | C5H9NS2 |
|---|---|
| Molecular Weight | 147.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 147.01764 |
| Heavy Atoms | 8 |
| Complexity | 86.0 |
| Boiling Point | 254.00 °C. @ 760.00 mm Hg |
| Density | 1.099-1.105 |
| Solubility | Insoluble in water |
| Refractive Index | 1.560-1.566 |
Chemical Identifiers
| CAS Number | 505-79-3 |
|---|---|
| SMILES | CSCCCN=C=S |
| InChIKey | LDKSCZJUIURGMW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylthiopropyl isothiocyanate (CAS 505-79-3), with molecular formula C5H9NS2 and molecular weight 147.02 g/mol. IUPAC: 1-isothiocyanato-3-methylsulfanylpropane.
Chemical Property Profile of 3-Methylthiopropyl isothiocyanate
Property Insights of 3-Methylthiopropyl isothiocyanate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylthiopropyl isothiocyanate. The TPSA of 69.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methylthiopropyl isothiocyanate. Following Lipinski's Rule of Five, 3-Methylthiopropyl 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 3-Methylthiopropyl isothiocyanate?
The CAS number of 3-Methylthiopropyl isothiocyanate is 505-79-3.
What is the molecular formula of 3-Methylthiopropyl isothiocyanate?
The molecular formula of 3-Methylthiopropyl isothiocyanate is C5H9NS2.
What is the molecular weight of 3-Methylthiopropyl isothiocyanate?
The molecular weight of 3-Methylthiopropyl isothiocyanate is 147.02 g/mol.
Where can I buy 3-Methylthiopropyl isothiocyanate?
You can request a quote for 3-Methylthiopropyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylthiopropyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylthiopropyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.