2-Isopropyl-6-methylphenyl isothiocyanate
TL;DR: 2-Isopropyl-6-methylphenyl isothiocyanate (CAS 102561-43-3) is a chemical compound with molecular formula C11H13NS and molecular weight 191.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanato-1-methyl-3-propan-2-ylbenzene
Also Known As: 2-Isopropyl-6-methylphenyl isothiocyanate, 2-Isopropyl-6-methylphenylisothiocyanate, 2-isothiocyanato-1-methyl-3-propan-2-ylbenzene, 2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene, (R)-2-Amino-3-benzyloxypropionic acid
| Molecular Formula | C11H13NS |
|---|---|
| Molecular Weight | 191.08 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 191.07687 |
| Heavy Atoms | 13 |
| Complexity | 206.0 |
Chemical Identifiers
| CAS Number | 102561-43-3 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C(C)C)N=C=S |
| InChIKey | RDFPHTAQERHCES-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Isopropyl-6-methylphenyl isothiocyanate (CAS 102561-43-3), with molecular formula C11H13NS and molecular weight 191.08 g/mol. IUPAC: 2-isothiocyanato-1-methyl-3-propan-2-ylbenzene.
Chemical Property Profile of 2-Isopropyl-6-methylphenyl isothiocyanate
Property Insights of 2-Isopropyl-6-methylphenyl isothiocyanate
The XLogP value of 4.8 indicates that 2-Isopropyl-6-methylphenyl 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-Isopropyl-6-methylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isopropyl-6-methylphenyl 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-Isopropyl-6-methylphenyl isothiocyanate?
The CAS number of 2-Isopropyl-6-methylphenyl isothiocyanate is 102561-43-3.
What is the molecular formula of 2-Isopropyl-6-methylphenyl isothiocyanate?
The molecular formula of 2-Isopropyl-6-methylphenyl isothiocyanate is C11H13NS.
What is the molecular weight of 2-Isopropyl-6-methylphenyl isothiocyanate?
The molecular weight of 2-Isopropyl-6-methylphenyl isothiocyanate is 191.08 g/mol.
Where can I buy 2-Isopropyl-6-methylphenyl isothiocyanate?
You can request a quote for 2-Isopropyl-6-methylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isopropyl-6-methylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Isopropyl-6-methylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.