4-Methoxybenzoyl isothiocyanate
TL;DR: 4-Methoxybenzoyl isothiocyanate (CAS 16778-84-0) is a chemical compound with molecular formula C9H7NO2S and molecular weight 193.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methoxybenzoyl isothiocyanate
Also Known As: 4-Methoxybenzoyl isothiocyanate, 4-Methoxybenzoylisothiocyanate, Benzoyl isothiocyanate, 4-methoxy-, Benzoyl isothiocyanate,4-methoxy-, 4-Methoxy-benzoyl isothiocyanate
| Molecular Formula | C9H7NO2S |
|---|---|
| Molecular Weight | 193.02 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 193.01974 |
| Heavy Atoms | 13 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 16778-84-0 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C(=O)N=C=S |
| InChIKey | BEVJYGOHGKVXJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methoxybenzoyl isothiocyanate (CAS 16778-84-0), with molecular formula C9H7NO2S and molecular weight 193.02 g/mol. IUPAC: 4-methoxybenzoyl isothiocyanate.
Chemical Property Profile of 4-Methoxybenzoyl isothiocyanate
Property Insights of 4-Methoxybenzoyl isothiocyanate
The XLogP value of 3.2 indicates that 4-Methoxybenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Methoxybenzoyl isothiocyanate. Following Lipinski's Rule of Five, 4-Methoxybenzoyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 4-Methoxybenzoyl isothiocyanate?
The CAS number of 4-Methoxybenzoyl isothiocyanate is 16778-84-0.
What is the molecular formula of 4-Methoxybenzoyl isothiocyanate?
The molecular formula of 4-Methoxybenzoyl isothiocyanate is C9H7NO2S.
What is the molecular weight of 4-Methoxybenzoyl isothiocyanate?
The molecular weight of 4-Methoxybenzoyl isothiocyanate is 193.02 g/mol.
Where can I buy 4-Methoxybenzoyl isothiocyanate?
You can request a quote for 4-Methoxybenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methoxybenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxybenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.