4-Isothiocyanato-1-methylsulfinylbut-1-ene
TL;DR: 4-Isothiocyanato-1-methylsulfinylbut-1-ene (CAS 592-95-0) is a chemical compound with molecular formula C6H9NOS2 and molecular weight 175.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1-methylsulfinylbut-1-ene
Also Known As: Sulforaphene, Raphanin, L-SULFORAPHENE, 4-methylsulfinyl-3-butenyl isothiocyanate, 4-isothiocyanato-1-methylsulfinylbut-1-ene
| Molecular Formula | C6H9NOS2 |
|---|---|
| Molecular Weight | 175.01 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 175.01256 |
| Heavy Atoms | 10 |
| Complexity | 182.0 |
Chemical Identifiers
| CAS Number | 592-95-0 |
|---|---|
| SMILES | CS(=O)C=CCCN=C=S |
| InChIKey | QKGJFQMGPDVOQE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isothiocyanato-1-methylsulfinylbut-1-ene (CAS 592-95-0), with molecular formula C6H9NOS2 and molecular weight 175.01 g/mol. IUPAC: 4-isothiocyanato-1-methylsulfinylbut-1-ene.
Chemical Property Profile of 4-Isothiocyanato-1-methylsulfinylbut-1-ene
Property Insights of 4-Isothiocyanato-1-methylsulfinylbut-1-ene
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiocyanato-1-methylsulfinylbut-1-ene. The TPSA of 80.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiocyanato-1-methylsulfinylbut-1-ene. Following Lipinski's Rule of Five, 4-Isothiocyanato-1-methylsulfinylbut-1-ene 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 4-Isothiocyanato-1-methylsulfinylbut-1-ene?
The CAS number of 4-Isothiocyanato-1-methylsulfinylbut-1-ene is 592-95-0.
What is the molecular formula of 4-Isothiocyanato-1-methylsulfinylbut-1-ene?
The molecular formula of 4-Isothiocyanato-1-methylsulfinylbut-1-ene is C6H9NOS2.
What is the molecular weight of 4-Isothiocyanato-1-methylsulfinylbut-1-ene?
The molecular weight of 4-Isothiocyanato-1-methylsulfinylbut-1-ene is 175.01 g/mol.
Where can I buy 4-Isothiocyanato-1-methylsulfinylbut-1-ene?
You can request a quote for 4-Isothiocyanato-1-methylsulfinylbut-1-ene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiocyanato-1-methylsulfinylbut-1-ene?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiocyanato-1-methylsulfinylbut-1-ene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.