2,5-Dimethylphenyl isothiocyanate
TL;DR: 2,5-Dimethylphenyl isothiocyanate (CAS 197239-49-9) 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.
2-isothiocyanato-1,4-dimethylbenzene
Also Known As: 2,5-Dimethylphenyl isothiocyanate, 2-Isothiocyanato-1,4-dimethylbenzene, 2,5-DIMETHYLPHENylisoTHIOCYANATE, 2,5-xylyl isothiocyanate, Benzene, 2-isothiocyanato-1,4-dimethyl-
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 172.0 |
Chemical Identifiers
| CAS Number | 197239-49-9 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)N=C=S |
| InChIKey | RCBXZRJVMSWGAO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,5-Dimethylphenyl isothiocyanate (CAS 197239-49-9), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 2-isothiocyanato-1,4-dimethylbenzene.
Chemical Property Profile of 2,5-Dimethylphenyl isothiocyanate
Property Insights of 2,5-Dimethylphenyl isothiocyanate
The XLogP value of 4.1 indicates that 2,5-Dimethylphenyl 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, 2,5-Dimethylphenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-Dimethylphenyl 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 2,5-Dimethylphenyl isothiocyanate?
The CAS number of 2,5-Dimethylphenyl isothiocyanate is 197239-49-9.
What is the molecular formula of 2,5-Dimethylphenyl isothiocyanate?
The molecular formula of 2,5-Dimethylphenyl isothiocyanate is C9H9NS.
What is the molecular weight of 2,5-Dimethylphenyl isothiocyanate?
The molecular weight of 2,5-Dimethylphenyl isothiocyanate is 163.05 g/mol.
Where can I buy 2,5-Dimethylphenyl isothiocyanate?
You can request a quote for 2,5-Dimethylphenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,5-Dimethylphenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2,5-Dimethylphenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.