4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate
TL;DR: 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate (CAS 5654-77-3) is a chemical compound with molecular formula C6H3N3S2 and molecular weight 180.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-thiocyanato-1H-pyrrol-3-yl) thiocyanate
Also Known As: 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate, (4-thiocyanato-1H-pyrrol-3-yl) thiocyanate, (4-cyanothiopyrrol-3-yl)thiocarbonitrile, AI-942/25034121, {[4-(cyanosulfanyl)-1H-pyrrol-3-yl]sulfanyl}formonitrile
| Molecular Formula | C6H3N3S2 |
|---|---|
| Molecular Weight | 180.98 g/mol |
| LogP | 2.16106 |
| Topological Polar Surface Area | 63.37 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.97684 |
| Heavy Atoms | 11 |
| Complexity | 286.80377 |
Chemical Identifiers
| CAS Number | 5654-77-3 |
|---|---|
| SMILES | C1=C(C(=CN1)SC#N)SC#N |
Product Overview
4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate (CAS 5654-77-3), with molecular formula C6H3N3S2 and molecular weight 180.98 g/mol. IUPAC: (4-thiocyanato-1H-pyrrol-3-yl) thiocyanate.
Chemical Property Profile of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate
Property Insights of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate
The XLogP value of 2.16106 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate. The TPSA of 63.37 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate. Following Lipinski's Rule of Five, 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate has 1 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-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate?
The CAS number of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate is 5654-77-3.
What is the molecular formula of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate?
The molecular formula of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate is C6H3N3S2.
What is the molecular weight of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate?
The molecular weight of 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate is 180.98 g/mol.
Where can I buy 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate?
You can request a quote for 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-(cyanosulfanyl)-1H-pyrrol-3-yl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.