4-Methylphenethyl isothiocyanate
TL;DR: 4-Methylphenethyl isothiocyanate (CAS 1320-44-1) is a chemical compound with molecular formula C10H11NS and molecular weight 177.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-isothiocyanatoethyl)-4-methylbenzene
Also Known As: 4-Methylphenethyl isothiocyanate, 1-(2-Isothiocyanatoethyl)-4-methylbenzene, 4-Methylphenethyl isothiocyanate,, Benzene, 1-(2-isothiocyanatoethyl)-4-methyl-, 5-(4-Chlorophenylthiomethyl)Tetrazole
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 177.06122 |
| Heavy Atoms | 12 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 1320-44-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CCN=C=S |
| InChIKey | GLZKGBMKYHSHAI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Methylphenethyl isothiocyanate (CAS 1320-44-1), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: 1-(2-isothiocyanatoethyl)-4-methylbenzene.
Chemical Property Profile of 4-Methylphenethyl isothiocyanate
Property Insights of 4-Methylphenethyl isothiocyanate
The XLogP value of 3.8 indicates that 4-Methylphenethyl 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, 4-Methylphenethyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylphenethyl 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 4-Methylphenethyl isothiocyanate?
The CAS number of 4-Methylphenethyl isothiocyanate is 1320-44-1.
What is the molecular formula of 4-Methylphenethyl isothiocyanate?
The molecular formula of 4-Methylphenethyl isothiocyanate is C10H11NS.
What is the molecular weight of 4-Methylphenethyl isothiocyanate?
The molecular weight of 4-Methylphenethyl isothiocyanate is 177.06 g/mol.
Where can I buy 4-Methylphenethyl isothiocyanate?
You can request a quote for 4-Methylphenethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylphenethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylphenethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.