(2-Cyanophenyl)methyl thiocyanate
TL;DR: (2-Cyanophenyl)methyl thiocyanate (CAS 90418-94-3) is a chemical compound with molecular formula C9H6N2S and molecular weight 174.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-cyanophenyl)methyl thiocyanate
Also Known As: 2-cyanobenzyl thiocyanate, (2-cyanophenyl)methyl thiocyanate, 2-Thiocyanatomethyl-benzonitrile
| Molecular Formula | C9H6N2S |
|---|---|
| Molecular Weight | 174.03 g/mol |
| LogP | 2.27256 |
| Topological Polar Surface Area | 47.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 174.02516 |
| Heavy Atoms | 12 |
| Complexity | 346.28156 |
Chemical Identifiers
| CAS Number | 90418-94-3 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CSC#N)C#N |
Product Overview
(2-Cyanophenyl)methyl thiocyanate (CAS 90418-94-3), with molecular formula C9H6N2S and molecular weight 174.03 g/mol. IUPAC: (2-cyanophenyl)methyl thiocyanate.
Chemical Property Profile of (2-Cyanophenyl)methyl thiocyanate
Property Insights of (2-Cyanophenyl)methyl thiocyanate
The XLogP value of 2.27256 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-Cyanophenyl)methyl thiocyanate. With a topological polar surface area (TPSA) of 47.58 Ų, (2-Cyanophenyl)methyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (2-Cyanophenyl)methyl thiocyanate has 0 hydrogen bond donor(s) and 3 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-Cyanophenyl)methyl thiocyanate?
The CAS number of (2-Cyanophenyl)methyl thiocyanate is 90418-94-3.
What is the molecular formula of (2-Cyanophenyl)methyl thiocyanate?
The molecular formula of (2-Cyanophenyl)methyl thiocyanate is C9H6N2S.
What is the molecular weight of (2-Cyanophenyl)methyl thiocyanate?
The molecular weight of (2-Cyanophenyl)methyl thiocyanate is 174.03 g/mol.
Where can I buy (2-Cyanophenyl)methyl thiocyanate?
You can request a quote for (2-Cyanophenyl)methyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-Cyanophenyl)methyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for (2-Cyanophenyl)methyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.