4-Methylthio-3-butenyl isothiocyanate
TL;DR: 4-Methylthio-3-butenyl isothiocyanate (CAS 51598-96-0) is a chemical compound with molecular formula C6H9NS2 and molecular weight 159.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1-methylsulfanylbut-1-ene
Also Known As: 4-3-butenylisothiocyanate, 4-Isothiocyanato-1-(methylthio)-1-butene, 4-(methylthio)-3-butenyl isothiocyanate, 6-METHYLNICOTINOYL CHLORIDE, 1-Butene, 4-isothiocyanato-1-(methylthio)-
| Molecular Formula | C6H9NS2 |
|---|---|
| Molecular Weight | 159.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 159.01764 |
| Heavy Atoms | 9 |
| Complexity | 125.0 |
Chemical Identifiers
| CAS Number | 51598-96-0 |
|---|---|
| SMILES | CSC=CCCN=C=S |
| InChIKey | RYSPJKHYSHFYEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methylthio-3-butenyl isothiocyanate (CAS 51598-96-0), with molecular formula C6H9NS2 and molecular weight 159.02 g/mol. IUPAC: 4-isothiocyanato-1-methylsulfanylbut-1-ene.
Chemical Property Profile of 4-Methylthio-3-butenyl isothiocyanate
Property Insights of 4-Methylthio-3-butenyl isothiocyanate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylthio-3-butenyl isothiocyanate. The TPSA of 69.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methylthio-3-butenyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methylthio-3-butenyl 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 4-Methylthio-3-butenyl isothiocyanate?
The CAS number of 4-Methylthio-3-butenyl isothiocyanate is 51598-96-0.
What is the molecular formula of 4-Methylthio-3-butenyl isothiocyanate?
The molecular formula of 4-Methylthio-3-butenyl isothiocyanate is C6H9NS2.
What is the molecular weight of 4-Methylthio-3-butenyl isothiocyanate?
The molecular weight of 4-Methylthio-3-butenyl isothiocyanate is 159.02 g/mol.
Where can I buy 4-Methylthio-3-butenyl isothiocyanate?
You can request a quote for 4-Methylthio-3-butenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylthio-3-butenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylthio-3-butenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.