4-戊烯基异硫氰酸酯
TL;DR: 4-戊烯基异硫氰酸酯 (CAS 18060-79-2) is a chemical compound with molecular formula C6H9NS and molecular weight 127.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-戊烯基异硫氰酸酯
5-isothiocyanatopent-1-ene
Also Known As: 4-Pentenyl isothiocyanate, 5-isothiocyanatopent-1-ene, 1-Pentene, 5-isothiocyanato-, 4-Penten-1-yl Isothiocyanate, 5-Isothiocyanato-1-pentene
| Molecular Formula | C6H9NS |
|---|---|
| Molecular Weight | 127.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 127.04557 |
| Heavy Atoms | 8 |
| Complexity | 103.0 |
| Boiling Point | 182.00 to 183.00 °C. @ 760.00 mm Hg |
| Density | 0.970-0.976 (20°) |
| Solubility | 0.16 mg/mL at 20 °C |
| Refractive Index | 1.513-1.519 |
Chemical Identifiers
| CAS Number | 18060-79-2 |
|---|---|
| SMILES | C=CCCCN=C=S |
| InChIKey | DBISBKDNOKIADM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-戊烯基异硫氰酸酯 (CAS 18060-79-2), with molecular formula C6H9NS and molecular weight 127.05 g/mol. IUPAC: 5-isothiocyanatopent-1-ene.
Chemical Property Profile of 4-戊烯基异硫氰酸酯
Property Insights of 4-戊烯基异硫氰酸酯
The XLogP value of 3.1 indicates that 4-戊烯基异硫氰酸酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 4-戊烯基异硫氰酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-戊烯基异硫氰酸酯 has 0 hydrogen bond donor(s) and 2 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-戊烯基异硫氰酸酯?
The CAS number of 4-戊烯基异硫氰酸酯 is 18060-79-2.
What is the molecular formula of 4-戊烯基异硫氰酸酯?
The molecular formula of 4-戊烯基异硫氰酸酯 is C6H9NS.
What is the molecular weight of 4-戊烯基异硫氰酸酯?
The molecular weight of 4-戊烯基异硫氰酸酯 is 127.05 g/mol.
Where can I buy 4-戊烯基异硫氰酸酯?
You can request a quote for 4-戊烯基异硫氰酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-戊烯基异硫氰酸酯?
Yes, KEHONG BIO provides custom synthesis services for 4-戊烯基异硫氰酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.