(4-Isothiocyanato-3-methylphenyl) thiocyanate
TL;DR: (4-Isothiocyanato-3-methylphenyl) thiocyanate (CAS 18986-03-3) 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.
(4-isothiocyanato-3-methylphenyl) thiocyanate
Also Known As: (4-isothiocyanato-3-methylphenyl) thiocyanate, 4-Isothiocyanato-3-methylphenyl thiocyanate
| Molecular Formula | C9H6N2S2 |
|---|---|
| Molecular Weight | 206.00 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 93.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 205.99724 |
| Heavy Atoms | 13 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 18986-03-3 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)SC#N)N=C=S |
| InChIKey | LRPSXKPEZXQPNE-UHFFFAOYSA-N |
Product Overview
(4-Isothiocyanato-3-methylphenyl) thiocyanate (CAS 18986-03-3), with molecular formula C9H6N2S2 and molecular weight 206.00 g/mol. IUPAC: (4-isothiocyanato-3-methylphenyl) thiocyanate.
Chemical Property Profile of (4-Isothiocyanato-3-methylphenyl) thiocyanate
Property Insights of (4-Isothiocyanato-3-methylphenyl) thiocyanate
The XLogP value of 4.2 indicates that (4-Isothiocyanato-3-methylphenyl) thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Isothiocyanato-3-methylphenyl) thiocyanate. Following Lipinski's Rule of Five, (4-Isothiocyanato-3-methylphenyl) thiocyanate 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 (4-Isothiocyanato-3-methylphenyl) thiocyanate?
The CAS number of (4-Isothiocyanato-3-methylphenyl) thiocyanate is 18986-03-3.
What is the molecular formula of (4-Isothiocyanato-3-methylphenyl) thiocyanate?
The molecular formula of (4-Isothiocyanato-3-methylphenyl) thiocyanate is C9H6N2S2.
What is the molecular weight of (4-Isothiocyanato-3-methylphenyl) thiocyanate?
The molecular weight of (4-Isothiocyanato-3-methylphenyl) thiocyanate is 206.00 g/mol.
Where can I buy (4-Isothiocyanato-3-methylphenyl) thiocyanate?
You can request a quote for (4-Isothiocyanato-3-methylphenyl) thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Isothiocyanato-3-methylphenyl) thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for (4-Isothiocyanato-3-methylphenyl) thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.