2-Ethyl-6-isopropylphenyl isothiocyanate
TL;DR: 2-Ethyl-6-isopropylphenyl isothiocyanate (CAS 67330-54-5) is a chemical compound with molecular formula C12H15NS and molecular weight 205.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethyl-2-isothiocyanato-3-propan-2-ylbenzene
Also Known As: 2-Ethyl-6-isopropylphenyl isothiocyanate, 2-Ethyl-6-isopropylphenylisothiocyanate, 2-ethyl-6-isopropylphenyl-isothiocyanate, 1-ethyl-2-isothiocyanato-3-propan-2-ylbenzene, 1-Ethyl-3-isopropyl-2-isothiocyanatobenzene
| Molecular Formula | C12H15NS |
|---|---|
| Molecular Weight | 205.09 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 205.09251 |
| Heavy Atoms | 14 |
| Complexity | 218.0 |
Chemical Identifiers
| CAS Number | 67330-54-5 |
|---|---|
| SMILES | CCC1=C(C(=CC=C1)C(C)C)N=C=S |
| InChIKey | HCOAPUYALIBFCM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ethyl-6-isopropylphenyl isothiocyanate (CAS 67330-54-5), with molecular formula C12H15NS and molecular weight 205.09 g/mol. IUPAC: 1-ethyl-2-isothiocyanato-3-propan-2-ylbenzene.
Chemical Property Profile of 2-Ethyl-6-isopropylphenyl isothiocyanate
Property Insights of 2-Ethyl-6-isopropylphenyl isothiocyanate
The XLogP value of 5.2 indicates that 2-Ethyl-6-isopropylphenyl 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-Ethyl-6-isopropylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethyl-6-isopropylphenyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Ethyl-6-isopropylphenyl isothiocyanate?
The CAS number of 2-Ethyl-6-isopropylphenyl isothiocyanate is 67330-54-5.
What is the molecular formula of 2-Ethyl-6-isopropylphenyl isothiocyanate?
The molecular formula of 2-Ethyl-6-isopropylphenyl isothiocyanate is C12H15NS.
What is the molecular weight of 2-Ethyl-6-isopropylphenyl isothiocyanate?
The molecular weight of 2-Ethyl-6-isopropylphenyl isothiocyanate is 205.09 g/mol.
Where can I buy 2-Ethyl-6-isopropylphenyl isothiocyanate?
You can request a quote for 2-Ethyl-6-isopropylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Ethyl-6-isopropylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethyl-6-isopropylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.