Benzene, 1-ethyl-3-isothiocyanato-
TL;DR: Benzene, 1-ethyl-3-isothiocyanato- (CAS 19241-20-4) 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-3-isothiocyanatobenzene
Also Known As: 3-Ethylphenyl isothiocyanate, 1-Ethyl-3-isothiocyanatobenzene, 3-ethylphenylisothiocyanate, Benzene, 1-ethyl-3-isothiocyanato-, 1-ethyl-3-isothiocyanato-benzene
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 4.2 |
| 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 | 161.0 |
Chemical Identifiers
| CAS Number | 19241-20-4 |
|---|---|
| SMILES | CCC1=CC(=CC=C1)N=C=S |
| InChIKey | FRMFJQIVPNSSPX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzene, 1-ethyl-3-isothiocyanato- (CAS 19241-20-4), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-ethyl-3-isothiocyanatobenzene.
Chemical Property Profile of Benzene, 1-ethyl-3-isothiocyanato-
Property Insights of Benzene, 1-ethyl-3-isothiocyanato-
The XLogP value of 4.2 indicates that Benzene, 1-ethyl-3-isothiocyanato- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Benzene, 1-ethyl-3-isothiocyanato- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzene, 1-ethyl-3-isothiocyanato- 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 Benzene, 1-ethyl-3-isothiocyanato-?
The CAS number of Benzene, 1-ethyl-3-isothiocyanato- is 19241-20-4.
What is the molecular formula of Benzene, 1-ethyl-3-isothiocyanato-?
The molecular formula of Benzene, 1-ethyl-3-isothiocyanato- is C9H9NS.
What is the molecular weight of Benzene, 1-ethyl-3-isothiocyanato-?
The molecular weight of Benzene, 1-ethyl-3-isothiocyanato- is 163.05 g/mol.
Where can I buy Benzene, 1-ethyl-3-isothiocyanato-?
You can request a quote for Benzene, 1-ethyl-3-isothiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzene, 1-ethyl-3-isothiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for Benzene, 1-ethyl-3-isothiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.