(1-Isothiocyanatoethyl)benzene
TL;DR: (1-Isothiocyanatoethyl)benzene (CAS 4478-92-6) 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-isothiocyanatoethylbenzene
Also Known As: (1-Isothiocyanatoethyl)benzene, 1-Phenylethyl isothiocyanate, 1-isothiocyanatoethylbenzene, Dabsylhydrazine, Hyperoside
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.5 |
| 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 | 155.0 |
Chemical Identifiers
| CAS Number | 4478-92-6 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)N=C=S |
| InChIKey | QQCJPTVZIZVKEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(1-Isothiocyanatoethyl)benzene (CAS 4478-92-6), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-isothiocyanatoethylbenzene.
Chemical Property Profile of (1-Isothiocyanatoethyl)benzene
Property Insights of (1-Isothiocyanatoethyl)benzene
The XLogP value of 3.5 indicates that (1-Isothiocyanatoethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, (1-Isothiocyanatoethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1-Isothiocyanatoethyl)benzene 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 (1-Isothiocyanatoethyl)benzene?
The CAS number of (1-Isothiocyanatoethyl)benzene is 4478-92-6.
What is the molecular formula of (1-Isothiocyanatoethyl)benzene?
The molecular formula of (1-Isothiocyanatoethyl)benzene is C9H9NS.
What is the molecular weight of (1-Isothiocyanatoethyl)benzene?
The molecular weight of (1-Isothiocyanatoethyl)benzene is 163.05 g/mol.
Where can I buy (1-Isothiocyanatoethyl)benzene?
You can request a quote for (1-Isothiocyanatoethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1-Isothiocyanatoethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for (1-Isothiocyanatoethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.