4-Ethylphenyl isothiocyanate
TL;DR: 4-Ethylphenyl isothiocyanate (CAS 18856-63-8) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethyl-4-isothiocyanatobenzene
Also Known As: 4-Ethylphenyl isothiocyanate, 1-Ethyl-4-isothiocyanatobenzene, 4-Aethyl-phenylsenfoel, Benzene, 1-ethyl-4-isothiocyanato-, (4-ethylphenyl)isothiocyanate
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 18856-63-8 |
|---|---|
| SMILES | CCC1=CC=C(C=C1)N=C=S |
| InChIKey | XXLWCGRHJFEMQH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Ethylphenyl isothiocyanate (CAS 18856-63-8), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-ethyl-4-isothiocyanatobenzene.
Chemical Property Profile of 4-Ethylphenyl isothiocyanate
Property Insights of 4-Ethylphenyl isothiocyanate
The XLogP value of 4.4 indicates that 4-Ethylphenyl isothiocyanate 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-Ethylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Ethylphenyl isothiocyanate 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-Ethylphenyl isothiocyanate?
The CAS number of 4-Ethylphenyl isothiocyanate is 18856-63-8.
What is the molecular formula of 4-Ethylphenyl isothiocyanate?
The molecular formula of 4-Ethylphenyl isothiocyanate is C9H9NS.
What is the molecular weight of 4-Ethylphenyl isothiocyanate?
The molecular weight of 4-Ethylphenyl isothiocyanate is 163.05 g/mol.
Where can I buy 4-Ethylphenyl isothiocyanate?
You can request a quote for 4-Ethylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Ethylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Ethylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.