3-Methylbenzyl thiocyanate
TL;DR: 3-Methylbenzyl thiocyanate (CAS 37141-50-7) 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.
(3-methylphenyl)methyl thiocyanate
Also Known As: 3-methylbenzyl thiocyanate, m-Methylbenzyl thiocyanate, (3-methylphenyl)methyl thiocyanate, 3-Methylbenzylthiocyanate, 3-Methyl-Benzyl Thiocyanate
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 158.0 |
Chemical Identifiers
| CAS Number | 37141-50-7 |
|---|---|
| SMILES | CC1=CC(=CC=C1)CSC#N |
| InChIKey | NSGWUGKMTAEVPQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbenzyl thiocyanate (CAS 37141-50-7), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: (3-methylphenyl)methyl thiocyanate.
Chemical Property Profile of 3-Methylbenzyl thiocyanate
Property Insights of 3-Methylbenzyl thiocyanate
The XLogP value of 3.0 indicates that 3-Methylbenzyl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, 3-Methylbenzyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbenzyl thiocyanate 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 thiocyanate?
The CAS number of 3-Methylbenzyl thiocyanate is 37141-50-7.
What is the molecular formula of 3-Methylbenzyl thiocyanate?
The molecular formula of 3-Methylbenzyl thiocyanate is C9H9NS.
What is the molecular weight of 3-Methylbenzyl thiocyanate?
The molecular weight of 3-Methylbenzyl thiocyanate is 163.05 g/mol.
Where can I buy 3-Methylbenzyl thiocyanate?
You can request a quote for 3-Methylbenzyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbenzyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbenzyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.