2-Methylbenzyl isothiocyanate
TL;DR: 2-Methylbenzyl isothiocyanate (CAS 16735-69-6) 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)-2-methylbenzene
Also Known As: 2-Methylbenzyl isothiocyanate, 1-(Isothiocyanatomethyl)-2-methylbenzene, 2-methylbenzylisothiocyanate, 1-isothiocyanatomethyl-2-methyl-benzene, Benzene, 1-(isothiocyanatomethyl)-2-methyl-
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.6 |
| 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 | 16735-69-6 |
|---|---|
| SMILES | CC1=CC=CC=C1CN=C=S |
| InChIKey | DOOUOZZRRNTUCQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylbenzyl isothiocyanate (CAS 16735-69-6), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-(isothiocyanatomethyl)-2-methylbenzene.
Chemical Property Profile of 2-Methylbenzyl isothiocyanate
Property Insights of 2-Methylbenzyl isothiocyanate
The XLogP value of 3.6 indicates that 2-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, 2-Methylbenzyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-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 2-Methylbenzyl isothiocyanate?
The CAS number of 2-Methylbenzyl isothiocyanate is 16735-69-6.
What is the molecular formula of 2-Methylbenzyl isothiocyanate?
The molecular formula of 2-Methylbenzyl isothiocyanate is C9H9NS.
What is the molecular weight of 2-Methylbenzyl isothiocyanate?
The molecular weight of 2-Methylbenzyl isothiocyanate is 163.05 g/mol.
Where can I buy 2-Methylbenzyl isothiocyanate?
You can request a quote for 2-Methylbenzyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbenzyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbenzyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.