3,5-Dimethoxyphenyl isothiocyanate
TL;DR: 3,5-Dimethoxyphenyl isothiocyanate (CAS 104968-58-3) is a chemical compound with molecular formula C9H9NO2S and molecular weight 195.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3,5-dimethoxybenzene
Also Known As: 3,5-Dimethoxyphenyl isothiocyanate, 1-Isothiocyanato-3,5-dimethoxybenzene, 3,5-dimethoxyphenylisothiocyanate, 1-isothiocyanato-3,5-dimethoxy-benzene, 3,5 dimethoxyphenylisothiocyanate
| Molecular Formula | C9H9NO2S |
|---|---|
| Molecular Weight | 195.04 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 195.0354 |
| Heavy Atoms | 13 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 104968-58-3 |
|---|---|
| SMILES | COC1=CC(=CC(=C1)N=C=S)OC |
| InChIKey | FKUHOOASBHTEQY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5-Dimethoxyphenyl isothiocyanate (CAS 104968-58-3), with molecular formula C9H9NO2S and molecular weight 195.04 g/mol. IUPAC: 1-isothiocyanato-3,5-dimethoxybenzene.
Chemical Property Profile of 3,5-Dimethoxyphenyl isothiocyanate
Property Insights of 3,5-Dimethoxyphenyl isothiocyanate
The XLogP value of 3.3 indicates that 3,5-Dimethoxyphenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5-Dimethoxyphenyl isothiocyanate. Following Lipinski's Rule of Five, 3,5-Dimethoxyphenyl isothiocyanate has 0 hydrogen bond donor(s) and 4 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 3,5-Dimethoxyphenyl isothiocyanate?
The CAS number of 3,5-Dimethoxyphenyl isothiocyanate is 104968-58-3.
What is the molecular formula of 3,5-Dimethoxyphenyl isothiocyanate?
The molecular formula of 3,5-Dimethoxyphenyl isothiocyanate is C9H9NO2S.
What is the molecular weight of 3,5-Dimethoxyphenyl isothiocyanate?
The molecular weight of 3,5-Dimethoxyphenyl isothiocyanate is 195.04 g/mol.
Where can I buy 3,5-Dimethoxyphenyl isothiocyanate?
You can request a quote for 3,5-Dimethoxyphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Dimethoxyphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Dimethoxyphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.