3,5-Dimethylphenyl Isothiocyanate
TL;DR: 3,5-Dimethylphenyl Isothiocyanate (CAS 40046-30-8) 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.
1-isothiocyanato-3,5-dimethylbenzene
Also Known As: 3,5-Dimethylphenyl isothiocyanate, 1-Isothiocyanato-3,5-dimethylbenzene, 3,5-dimethylphenylisothiocyanate, 3,5-Xylyl isothiocyanate, 3,5-dimethylisothiocyanate
| 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 | 162.0 |
Chemical Identifiers
| CAS Number | 40046-30-8 |
|---|---|
| SMILES | CC1=CC(=CC(=C1)N=C=S)C |
| InChIKey | DSMXCADWIFIJEX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5-Dimethylphenyl Isothiocyanate (CAS 40046-30-8), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 1-isothiocyanato-3,5-dimethylbenzene.
Chemical Property Profile of 3,5-Dimethylphenyl Isothiocyanate
Property Insights of 3,5-Dimethylphenyl Isothiocyanate
The XLogP value of 4.1 indicates that 3,5-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, 3,5-Dimethylphenyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5-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 3,5-Dimethylphenyl Isothiocyanate?
The CAS number of 3,5-Dimethylphenyl Isothiocyanate is 40046-30-8.
What is the molecular formula of 3,5-Dimethylphenyl Isothiocyanate?
The molecular formula of 3,5-Dimethylphenyl Isothiocyanate is C9H9NS.
What is the molecular weight of 3,5-Dimethylphenyl Isothiocyanate?
The molecular weight of 3,5-Dimethylphenyl Isothiocyanate is 163.05 g/mol.
Where can I buy 3,5-Dimethylphenyl Isothiocyanate?
You can request a quote for 3,5-Dimethylphenyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Dimethylphenyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Dimethylphenyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.