3-Thiocyanatoindole
TL;DR: 3-Thiocyanatoindole (CAS 23804-90-2) 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.
1H-indol-3-yl thiocyanate
Also Known As: 3-Thiocyanatoindole, 1H-Indol-3-yl thiocyanate, 3-thiocyano indole, 3-thiocyanato indole, 3-Thiocyanato-1H-indole
| Molecular Formula | C9H6N2S |
|---|---|
| Molecular Weight | 174.03 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 64.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 174.02516 |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 23804-90-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2)SC#N |
| InChIKey | UUVFLDAVBAEABK-UHFFFAOYSA-N |
Product Overview
3-Thiocyanatoindole (CAS 23804-90-2), with molecular formula C9H6N2S and molecular weight 174.03 g/mol. IUPAC: 1H-indol-3-yl thiocyanate.
Chemical Property Profile of 3-Thiocyanatoindole
Property Insights of 3-Thiocyanatoindole
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Thiocyanatoindole. The TPSA of 64.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Thiocyanatoindole. Following Lipinski's Rule of Five, 3-Thiocyanatoindole has 1 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-Thiocyanatoindole?
The CAS number of 3-Thiocyanatoindole is 23804-90-2.
What is the molecular formula of 3-Thiocyanatoindole?
The molecular formula of 3-Thiocyanatoindole is C9H6N2S.
What is the molecular weight of 3-Thiocyanatoindole?
The molecular weight of 3-Thiocyanatoindole is 174.03 g/mol.
Where can I buy 3-Thiocyanatoindole?
You can request a quote for 3-Thiocyanatoindole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Thiocyanatoindole?
Yes, KEHONG BIO provides custom synthesis services for 3-Thiocyanatoindole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.