3-Methylbenzyl isothiocyanate
TL;DR: 3-Methylbenzyl isothiocyanate (CAS 3696-66-0) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isothiocyanatomethyl)-3-methylbenzene
Also Known As: 3-Methylbenzyl isothiocyanate, 1-(Isothiocyanatomethyl)-3-methylbenzene, 3-Methylbenzylisothiocyanate, 3-Methylbenzyl isothiocyanate 99%, Benzene, 1-(isothiocyanatomethyl)-3-methyl-
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 161.0 |
Chemical Identifiers
| CAS Number | 3696-66-0 |
|---|---|
| SMILES | CC1=CC(=CC=C1)CN=C=S |
| InChIKey | NUXFAFWRXGFTQJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbenzyl isothiocyanate (CAS 3696-66-0), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-(isothiocyanatomethyl)-3-methylbenzene.
Chemical Property Profile of 3-Methylbenzyl isothiocyanate
Property Insights of 3-Methylbenzyl isothiocyanate
The XLogP value of 3.8 indicates that 3-Methylbenzyl 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-Methylbenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbenzyl 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-Methylbenzyl isothiocyanate?
The CAS number of 3-Methylbenzyl isothiocyanate is 3696-66-0.
What is the molecular formula of 3-Methylbenzyl isothiocyanate?
The molecular formula of 3-Methylbenzyl isothiocyanate is C9H9NS.
What is the molecular weight of 3-Methylbenzyl isothiocyanate?
The molecular weight of 3-Methylbenzyl isothiocyanate is 163.05 g/mol.
Where can I buy 3-Methylbenzyl isothiocyanate?
You can request a quote for 3-Methylbenzyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.