异硫氰酸烯丙酯
TL;DR: 异硫氰酸烯丙酯 (CAS 57-06-7) is a chemical compound with molecular formula C4H5NS and molecular weight 99.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫氰酸烯丙酯
3-isothiocyanatoprop-1-ene
Also Known As: ALLYL ISOTHIOCYANATE, Redskin, Allylsenfoel, Oil Of mustard, 3-isothiocyanatoprop-1-ene
| Molecular Formula | C4H5NS |
|---|---|
| Molecular Weight | 99.01 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 99.01427 |
| Heavy Atoms | 6 |
| Complexity | 81.0 |
| Melting Point | -80.0 °C |
| Boiling Point | 151.1 °C at 760 mmHg |
| Density | 1.0126 at 20.0 °C |
| Solubility | less than 0.1 mg/mL at 66 °F (NTP, 1992) |
| Flash Point | 46.1 °C |
| Vapor Pressure | 5 mmHg at 25.3 °C ; 10 mmHg at 38.3 °C |
| Refractive Index | = 1.5306 at 20 °C |
Chemical Identifiers
| CAS Number | 57-06-7 |
|---|---|
| SMILES | C=CCN=C=S |
| InChIKey | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异硫氰酸烯丙酯 (CAS 57-06-7), with molecular formula C4H5NS and molecular weight 99.01 g/mol. IUPAC: 3-isothiocyanatoprop-1-ene.
Chemical Property Profile of 异硫氰酸烯丙酯
Property Insights of 异硫氰酸烯丙酯
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异硫氰酸烯丙酯. With a topological polar surface area (TPSA) of 44.5 Ų, 异硫氰酸烯丙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异硫氰酸烯丙酯 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 异硫氰酸烯丙酯?
The CAS number of 异硫氰酸烯丙酯 is 57-06-7.
What is the molecular formula of 异硫氰酸烯丙酯?
The molecular formula of 异硫氰酸烯丙酯 is C4H5NS.
What is the molecular weight of 异硫氰酸烯丙酯?
The molecular weight of 异硫氰酸烯丙酯 is 99.01 g/mol.
Where can I buy 异硫氰酸烯丙酯?
You can request a quote for 异硫氰酸烯丙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异硫氰酸烯丙酯?
Yes, KEHONG BIO provides custom synthesis services for 异硫氰酸烯丙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.