Benzoyl isothiocyanate
TL;DR: Benzoyl isothiocyanate (CAS 532-55-8) is a chemical compound with molecular formula C8H5NOS and molecular weight 163.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzoyl isothiocyanate
Also Known As: Benzoyl isothiocyanate, Benzoylthiocarbimide, Benzoylisothiocyanate, n-benzoyl isothiocyanate, benzoylisothiocyante
| Molecular Formula | C8H5NOS |
|---|---|
| Molecular Weight | 163.01 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 163.00919 |
| Heavy Atoms | 11 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 532-55-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)N=C=S |
| InChIKey | CPEKAXYCDKETEN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoyl isothiocyanate (CAS 532-55-8), with molecular formula C8H5NOS and molecular weight 163.01 g/mol. IUPAC: benzoyl isothiocyanate.
Chemical Property Profile of Benzoyl isothiocyanate
Property Insights of Benzoyl isothiocyanate
The XLogP value of 3.2 indicates that Benzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoyl isothiocyanate. Following Lipinski's Rule of Five, Benzoyl 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 Benzoyl isothiocyanate?
The CAS number of Benzoyl isothiocyanate is 532-55-8.
What is the molecular formula of Benzoyl isothiocyanate?
The molecular formula of Benzoyl isothiocyanate is C8H5NOS.
What is the molecular weight of Benzoyl isothiocyanate?
The molecular weight of Benzoyl isothiocyanate is 163.01 g/mol.
Where can I buy Benzoyl isothiocyanate?
You can request a quote for Benzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Benzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.