3,4-Dimethylbenzyl isothiocyanate
TL;DR: 3,4-Dimethylbenzyl isothiocyanate (CAS 206559-59-3) is a chemical compound with molecular formula C10H11NS and molecular weight 177.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(isothiocyanatomethyl)-1,2-dimethylbenzene
Also Known As: 3,4-Dimethylbenzyl isothiocyanate, 4-(Isothiocyanatomethyl)-1,2-dimethylbenzene, 4-(Isothiocyanatomethyl)-1,2-dimethylbenzene #
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 177.06122 |
| Heavy Atoms | 12 |
| Complexity | 184.0 |
Chemical Identifiers
| CAS Number | 206559-59-3 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)CN=C=S)C |
| InChIKey | BNOGRVSYSGZCDC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Dimethylbenzyl isothiocyanate (CAS 206559-59-3), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: 4-(isothiocyanatomethyl)-1,2-dimethylbenzene.
Chemical Property Profile of 3,4-Dimethylbenzyl isothiocyanate
Property Insights of 3,4-Dimethylbenzyl isothiocyanate
The XLogP value of 4.0 indicates that 3,4-Dimethylbenzyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 3,4-Dimethylbenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Dimethylbenzyl isothiocyanate has 0 hydrogen bond donor(s) and 2 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-Dimethylbenzyl isothiocyanate?
The CAS number of 3,4-Dimethylbenzyl isothiocyanate is 206559-59-3.
What is the molecular formula of 3,4-Dimethylbenzyl isothiocyanate?
The molecular formula of 3,4-Dimethylbenzyl isothiocyanate is C10H11NS.
What is the molecular weight of 3,4-Dimethylbenzyl isothiocyanate?
The molecular weight of 3,4-Dimethylbenzyl isothiocyanate is 177.06 g/mol.
Where can I buy 3,4-Dimethylbenzyl isothiocyanate?
You can request a quote for 3,4-Dimethylbenzyl 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-Dimethylbenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dimethylbenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.