3,4,5-Trimethoxyphenyl isothiocyanate
TL;DR: 3,4,5-Trimethoxyphenyl isothiocyanate (CAS 35967-24-9) is a chemical compound with molecular formula C10H11NO3S and molecular weight 225.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-isothiocyanato-1,2,3-trimethoxybenzene
Also Known As: 3,4,5-Trimethoxyphenyl isothiocyanate, 5-Isothiocyanato-1,2,3-trimethoxybenzene, 3,4,5-trimethoxyphenylisothiocyanate, Benzene, 5-isothiocyanato-1,2,3-trimethoxy-, TOS-BB-1124
| Molecular Formula | C10H11NO3S |
|---|---|
| Molecular Weight | 225.05 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 225.04596 |
| Heavy Atoms | 15 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 35967-24-9 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)N=C=S |
| InChIKey | AFWKAIYTSPWWCA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4,5-Trimethoxyphenyl isothiocyanate (CAS 35967-24-9), with molecular formula C10H11NO3S and molecular weight 225.05 g/mol. IUPAC: 5-isothiocyanato-1,2,3-trimethoxybenzene.
Chemical Property Profile of 3,4,5-Trimethoxyphenyl isothiocyanate
Property Insights of 3,4,5-Trimethoxyphenyl isothiocyanate
The XLogP value of 3.2 indicates that 3,4,5-Trimethoxyphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5-Trimethoxyphenyl isothiocyanate. Following Lipinski's Rule of Five, 3,4,5-Trimethoxyphenyl 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-Trimethoxyphenyl isothiocyanate?
The CAS number of 3,4,5-Trimethoxyphenyl isothiocyanate is 35967-24-9.
What is the molecular formula of 3,4,5-Trimethoxyphenyl isothiocyanate?
The molecular formula of 3,4,5-Trimethoxyphenyl isothiocyanate is C10H11NO3S.
What is the molecular weight of 3,4,5-Trimethoxyphenyl isothiocyanate?
The molecular weight of 3,4,5-Trimethoxyphenyl isothiocyanate is 225.05 g/mol.
Where can I buy 3,4,5-Trimethoxyphenyl isothiocyanate?
You can request a quote for 3,4,5-Trimethoxyphenyl 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-Trimethoxyphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4,5-Trimethoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.