6-Nitro-1,3-benzodioxol-5-yl thiocyanate
TL;DR: 6-Nitro-1,3-benzodioxol-5-yl thiocyanate (CAS 201990-49-0) is a chemical compound with molecular formula C8H4N2O4S and molecular weight 223.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
Also Known As: 6-nitro-1,3-benzodioxol-5-yl thiocyanate, (6-nitro-1,3-benzodioxol-5-yl) thiocyanate, 6-Nitro-2H-1,3-benzodioxol-5-yl thiocyanate, AE-848/31997037
| Molecular Formula | C8H4N2O4S |
|---|---|
| Molecular Weight | 223.99 g/mol |
| LogP | 1.89668 |
| Topological Polar Surface Area | 85.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.98918 |
| Heavy Atoms | 15 |
| Complexity | 468.44485 |
Chemical Identifiers
| CAS Number | 201990-49-0 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C(=C2)[N+](=O)[O-])SC#N |
Product Overview
6-Nitro-1,3-benzodioxol-5-yl thiocyanate (CAS 201990-49-0), with molecular formula C8H4N2O4S and molecular weight 223.99 g/mol. IUPAC: (6-nitro-1,3-benzodioxol-5-yl) thiocyanate.
Chemical Property Profile of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate
Property Insights of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate
The XLogP value of 1.89668 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Nitro-1,3-benzodioxol-5-yl thiocyanate. The TPSA of 85.39 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Nitro-1,3-benzodioxol-5-yl thiocyanate. Following Lipinski's Rule of Five, 6-Nitro-1,3-benzodioxol-5-yl thiocyanate has 0 hydrogen bond donor(s) and 6 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 6-Nitro-1,3-benzodioxol-5-yl thiocyanate?
The CAS number of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate is 201990-49-0.
What is the molecular formula of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate?
The molecular formula of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate is C8H4N2O4S.
What is the molecular weight of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate?
The molecular weight of 6-Nitro-1,3-benzodioxol-5-yl thiocyanate is 223.99 g/mol.
Where can I buy 6-Nitro-1,3-benzodioxol-5-yl thiocyanate?
You can request a quote for 6-Nitro-1,3-benzodioxol-5-yl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Nitro-1,3-benzodioxol-5-yl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 6-Nitro-1,3-benzodioxol-5-yl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.