Benzhydryl isothiocyanate
TL;DR: Benzhydryl isothiocyanate (CAS 3550-21-8) is a chemical compound with molecular formula C14H11NS and molecular weight 225.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[isothiocyanato(phenyl)methyl]benzene
Also Known As: Benzhydryl isothiocyanate, Clebopride, [Isothiocyanato(phenyl)methyl]benzene, BENZHYDRylisoTHIOCYANATE, isothiocyanatodiphenylmethane
| Molecular Formula | C14H11NS |
|---|---|
| Molecular Weight | 225.06 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 225.06122 |
| Heavy Atoms | 16 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 3550-21-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=S |
| InChIKey | WDOSFTZMBFYTED-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzhydryl isothiocyanate (CAS 3550-21-8), with molecular formula C14H11NS and molecular weight 225.06 g/mol. IUPAC: [isothiocyanato(phenyl)methyl]benzene.
Chemical Property Profile of Benzhydryl isothiocyanate
Property Insights of Benzhydryl isothiocyanate
The XLogP value of 5.0 indicates that Benzhydryl 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, Benzhydryl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzhydryl 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 Benzhydryl isothiocyanate?
The CAS number of Benzhydryl isothiocyanate is 3550-21-8.
What is the molecular formula of Benzhydryl isothiocyanate?
The molecular formula of Benzhydryl isothiocyanate is C14H11NS.
What is the molecular weight of Benzhydryl isothiocyanate?
The molecular weight of Benzhydryl isothiocyanate is 225.06 g/mol.
Where can I buy Benzhydryl isothiocyanate?
You can request a quote for Benzhydryl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzhydryl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Benzhydryl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.