3,4,5-Trimethoxybenzoyl isothiocyanate
TL;DR: 3,4,5-Trimethoxybenzoyl isothiocyanate (CAS 6939-63-5) is a chemical compound with molecular formula C11H11NO4S and molecular weight 253.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,5-trimethoxybenzoyl isothiocyanate
Also Known As: 3,4,5-Trimethoxybenzoyl isothiocyanate, NCIOpen2_002366, Benzoyl isothiocyanate, 3,4,5-trimethoxy-, Benzoyl isothiocyanate,3,4,5-trimethoxy-, 230-074-1
| Molecular Formula | C11H11NO4S |
|---|---|
| Molecular Weight | 253.04 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 253.04088 |
| Heavy Atoms | 17 |
| Complexity | 303.0 |
Chemical Identifiers
| CAS Number | 6939-63-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C(=O)N=C=S |
| InChIKey | SRJJUWPSSFADES-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trimethoxybenzoyl isothiocyanate (CAS 6939-63-5), with molecular formula C11H11NO4S and molecular weight 253.04 g/mol. IUPAC: 3,4,5-trimethoxybenzoyl isothiocyanate.
Chemical Property Profile of 3,4,5-Trimethoxybenzoyl isothiocyanate
Property Insights of 3,4,5-Trimethoxybenzoyl isothiocyanate
The XLogP value of 3.1 indicates that 3,4,5-Trimethoxybenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5-Trimethoxybenzoyl isothiocyanate. Following Lipinski's Rule of Five, 3,4,5-Trimethoxybenzoyl isothiocyanate has 0 hydrogen bond donor(s) and 5 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 3,4,5-Trimethoxybenzoyl isothiocyanate?
The CAS number of 3,4,5-Trimethoxybenzoyl isothiocyanate is 6939-63-5.
What is the molecular formula of 3,4,5-Trimethoxybenzoyl isothiocyanate?
The molecular formula of 3,4,5-Trimethoxybenzoyl isothiocyanate is C11H11NO4S.
What is the molecular weight of 3,4,5-Trimethoxybenzoyl isothiocyanate?
The molecular weight of 3,4,5-Trimethoxybenzoyl isothiocyanate is 253.04 g/mol.
Where can I buy 3,4,5-Trimethoxybenzoyl isothiocyanate?
You can request a quote for 3,4,5-Trimethoxybenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4,5-Trimethoxybenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethoxybenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.