1,2-Diphenylethyl isothiocyanate
TL;DR: 1,2-Diphenylethyl isothiocyanate (CAS 71056-06-9) is a chemical compound with molecular formula C15H13NS and molecular weight 239.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-isothiocyanato-2-phenylethyl)benzene
Also Known As: 1,2-Diphenylethyl isothiocyanate, 1,2-diphenylethylisothiocyanate, (1-isothiocyanato-2-phenylethyl)benzene, (2-Isothiocyanato-2-phenylethyl)benzene, (2-Isothiocyanato-2-phenylethyl)benzene #
| Molecular Formula | C15H13NS |
|---|---|
| Molecular Weight | 239.08 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 239.07687 |
| Heavy Atoms | 17 |
| Complexity | 258.0 |
Chemical Identifiers
| CAS Number | 71056-06-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(C2=CC=CC=C2)N=C=S |
| InChIKey | SFNJUHMQHYRSJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Diphenylethyl isothiocyanate (CAS 71056-06-9), with molecular formula C15H13NS and molecular weight 239.08 g/mol. IUPAC: (1-isothiocyanato-2-phenylethyl)benzene.
Chemical Property Profile of 1,2-Diphenylethyl isothiocyanate
Property Insights of 1,2-Diphenylethyl isothiocyanate
The XLogP value of 5.2 indicates that 1,2-Diphenylethyl 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, 1,2-Diphenylethyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2-Diphenylethyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,2-Diphenylethyl isothiocyanate?
The CAS number of 1,2-Diphenylethyl isothiocyanate is 71056-06-9.
What is the molecular formula of 1,2-Diphenylethyl isothiocyanate?
The molecular formula of 1,2-Diphenylethyl isothiocyanate is C15H13NS.
What is the molecular weight of 1,2-Diphenylethyl isothiocyanate?
The molecular weight of 1,2-Diphenylethyl isothiocyanate is 239.08 g/mol.
Where can I buy 1,2-Diphenylethyl isothiocyanate?
You can request a quote for 1,2-Diphenylethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Diphenylethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Diphenylethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.