Tolylene-2,6-diisothiocyanate
TL;DR: Tolylene-2,6-diisothiocyanate (CAS 25642-63-1) is a chemical compound with molecular formula C9H6N2S2 and molecular weight 206.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisothiocyanato-2-methylbenzene
Also Known As: Tolylene-2,6-diisothiocyanate, toluene 2,6-diisothiocyanate, 1,3-diisothiocyanato-2-methylbenzene, 2,6-Toluene diisothiocyanate, 2,6-diisothiocyanatotoluene
| Molecular Formula | C9H6N2S2 |
|---|---|
| Molecular Weight | 206.00 g/mol |
| LogP | 3.46362 |
| Topological Polar Surface Area | 24.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 205.99724 |
| Heavy Atoms | 13 |
| Complexity | 377.37292 |
Chemical Identifiers
| CAS Number | 25642-63-1 |
|---|---|
| SMILES | CC1=C(C=CC=C1N=C=S)N=C=S |
Product Overview
Tolylene-2,6-diisothiocyanate (CAS 25642-63-1), with molecular formula C9H6N2S2 and molecular weight 206.00 g/mol. IUPAC: 1,3-diisothiocyanato-2-methylbenzene.
Chemical Property Profile of Tolylene-2,6-diisothiocyanate
Property Insights of Tolylene-2,6-diisothiocyanate
The XLogP value of 3.46362 indicates that Tolylene-2,6-diisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 24.72 Ų, Tolylene-2,6-diisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tolylene-2,6-diisothiocyanate has 0 hydrogen bond donor(s) and 4 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 Tolylene-2,6-diisothiocyanate?
The CAS number of Tolylene-2,6-diisothiocyanate is 25642-63-1.
What is the molecular formula of Tolylene-2,6-diisothiocyanate?
The molecular formula of Tolylene-2,6-diisothiocyanate is C9H6N2S2.
What is the molecular weight of Tolylene-2,6-diisothiocyanate?
The molecular weight of Tolylene-2,6-diisothiocyanate is 206.00 g/mol.
Where can I buy Tolylene-2,6-diisothiocyanate?
You can request a quote for Tolylene-2,6-diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tolylene-2,6-diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Tolylene-2,6-diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.