2,2-Diphenylethyl isothiocyanate
TL;DR: 2,2-Diphenylethyl isothiocyanate (CAS 34634-22-5) 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.
(2-isothiocyanato-1-phenylethyl)benzene
Also Known As: 2,2-Diphenylethyl isothiocyanate, 2,2-diphenylethylisothiocyanate, 4-Toluenesulfonylacetone, (2-isothiocyanato-1-phenylethyl)benzene, 2-isothiocyanato-1,1-diphenylethane
| Molecular Formula | C15H13NS |
|---|---|
| Molecular Weight | 239.08 g/mol |
| LogP | 5.0 |
| 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 | 240.0 |
Chemical Identifiers
| CAS Number | 34634-22-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(CN=C=S)C2=CC=CC=C2 |
| InChIKey | HCMJWOGOISXSDL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Diphenylethyl isothiocyanate (CAS 34634-22-5), with molecular formula C15H13NS and molecular weight 239.08 g/mol. IUPAC: (2-isothiocyanato-1-phenylethyl)benzene.
Chemical Property Profile of 2,2-Diphenylethyl isothiocyanate
Property Insights of 2,2-Diphenylethyl isothiocyanate
The XLogP value of 5.0 indicates that 2,2-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, 2,2-Diphenylethyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Diphenylethyl 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 2,2-Diphenylethyl isothiocyanate?
The CAS number of 2,2-Diphenylethyl isothiocyanate is 34634-22-5.
What is the molecular formula of 2,2-Diphenylethyl isothiocyanate?
The molecular formula of 2,2-Diphenylethyl isothiocyanate is C15H13NS.
What is the molecular weight of 2,2-Diphenylethyl isothiocyanate?
The molecular weight of 2,2-Diphenylethyl isothiocyanate is 239.08 g/mol.
Where can I buy 2,2-Diphenylethyl isothiocyanate?
You can request a quote for 2,2-Diphenylethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Diphenylethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Diphenylethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.