1-(Isothiocyanatomethyl)-4-methylbenzene
TL;DR: 1-(Isothiocyanatomethyl)-4-methylbenzene (CAS 3694-46-0) 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)-4-methylbenzene
Also Known As: 4-Methylbenzyl isothiocyanate, 1-(Isothiocyanatomethyl)-4-methylbenzene, isopropyliodide, p-Methylbenzyl isothiocyanate, 4-Methylbenzylisothiocyanate
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 3.5 |
| 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 | 153.0 |
Chemical Identifiers
| CAS Number | 3694-46-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CN=C=S |
| InChIKey | OAXIUBJXQISJEV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(Isothiocyanatomethyl)-4-methylbenzene (CAS 3694-46-0), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-(isothiocyanatomethyl)-4-methylbenzene.
Chemical Property Profile of 1-(Isothiocyanatomethyl)-4-methylbenzene
Property Insights of 1-(Isothiocyanatomethyl)-4-methylbenzene
The XLogP value of 3.5 indicates that 1-(Isothiocyanatomethyl)-4-methylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 1-(Isothiocyanatomethyl)-4-methylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Isothiocyanatomethyl)-4-methylbenzene 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 1-(Isothiocyanatomethyl)-4-methylbenzene?
The CAS number of 1-(Isothiocyanatomethyl)-4-methylbenzene is 3694-46-0.
What is the molecular formula of 1-(Isothiocyanatomethyl)-4-methylbenzene?
The molecular formula of 1-(Isothiocyanatomethyl)-4-methylbenzene is C9H9NS.
What is the molecular weight of 1-(Isothiocyanatomethyl)-4-methylbenzene?
The molecular weight of 1-(Isothiocyanatomethyl)-4-methylbenzene is 163.05 g/mol.
Where can I buy 1-(Isothiocyanatomethyl)-4-methylbenzene?
You can request a quote for 1-(Isothiocyanatomethyl)-4-methylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Isothiocyanatomethyl)-4-methylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(Isothiocyanatomethyl)-4-methylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.