2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate
TL;DR: 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate (CAS 66609-02-7) is a chemical compound with molecular formula C13H17NS and molecular weight 219.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butan-2-yl-3-ethyl-2-isothiocyanatobenzene
Also Known As: 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate, 1-Sec-butyl-3-ethyl-2-isothiocyanatobenzene, 2-Ethyl-6-sec-butylphenyl isothiocyanate, 1-(Butan-2-yl)-3-ethyl-2-isothiocyanatobenzene, 1-butan-2-yl-3-ethyl-2-isothiocyanatobenzene
| Molecular Formula | C13H17NS |
|---|---|
| Molecular Weight | 219.11 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 219.10817 |
| Heavy Atoms | 15 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 66609-02-7 |
|---|---|
| SMILES | CCC1=C(C(=CC=C1)C(C)CC)N=C=S |
| InChIKey | VXVNYWWOXYECKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate (CAS 66609-02-7), with molecular formula C13H17NS and molecular weight 219.11 g/mol. IUPAC: 1-butan-2-yl-3-ethyl-2-isothiocyanatobenzene.
Chemical Property Profile of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate
Property Insights of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate
The XLogP value of 5.8 indicates that 2-Ethyl-6-(1-methylpropyl)phenyl 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-(1-methylpropyl)phenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Ethyl-6-(1-methylpropyl)phenyl 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-(1-methylpropyl)phenyl isothiocyanate?
The CAS number of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate is 66609-02-7.
What is the molecular formula of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate?
The molecular formula of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate is C13H17NS.
What is the molecular weight of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate?
The molecular weight of 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate is 219.11 g/mol.
Where can I buy 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate?
You can request a quote for 2-Ethyl-6-(1-methylpropyl)phenyl 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-(1-methylpropyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Ethyl-6-(1-methylpropyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.