beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate
TL;DR: beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate (CAS 35424-93-2) is a chemical compound with molecular formula C12H15NO3S and molecular weight 253.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(2-isothiocyanatoethyl)-1,2,3-trimethoxybenzene
Also Known As: 2-(3,4,5-Trimethoxyphenyl)ethyl isothiocyanate, .beta.-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate, 5-(2-Isothiocyanatoethyl)-1,2,3-trimethoxybenzene, Benzene, 5-(2-isothiocyanatoethyl)-1,2,3-trimethoxy-, 5-(2-Isothiocyanatoethyl)-1,2,3-trimethoxybenzene #
| Molecular Formula | C12H15NO3S |
|---|---|
| Molecular Weight | 253.08 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 253.07727 |
| Heavy Atoms | 17 |
| Complexity | 254.0 |
Chemical Identifiers
| CAS Number | 35424-93-2 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)CCN=C=S |
| InChIKey | RZLAHZWXEAROQW-UHFFFAOYSA-N |
Product Overview
beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate (CAS 35424-93-2), with molecular formula C12H15NO3S and molecular weight 253.08 g/mol. IUPAC: 5-(2-isothiocyanatoethyl)-1,2,3-trimethoxybenzene.
Chemical Property Profile of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate
Property Insights of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate
The XLogP value of 3.1 indicates that beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate 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 beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate. Following Lipinski's Rule of Five, beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate 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 beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate?
The CAS number of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate is 35424-93-2.
What is the molecular formula of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate?
The molecular formula of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate is C12H15NO3S.
What is the molecular weight of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate?
The molecular weight of beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate is 253.08 g/mol.
Where can I buy beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate?
You can request a quote for beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for beta-(3,4,5-Trimethoxyphenyl)ethylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.