2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate
TL;DR: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate (CAS 83467-30-5) is a chemical compound with molecular formula C8H11N3S and molecular weight 181.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate
Also Known As: 3,5-Dimethyl-4-(2-thiocyanatoethyl)-1H-pyrazole, 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate, 3,5-Dimethyl-2-(thiocyanatoethyl)-1H-pyrazole, Thiocyanic acid, 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl ester, [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfanylcarbonitrile
| Molecular Formula | C8H11N3S |
|---|---|
| Molecular Weight | 181.07 g/mol |
| LogP | 1.78332 |
| Topological Polar Surface Area | 52.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 181.06737 |
| Heavy Atoms | 12 |
| Complexity | 278.24188 |
Chemical Identifiers
| CAS Number | 83467-30-5 |
|---|---|
| SMILES | CC1=C(C(=NN1)C)CCSC#N |
Product Overview
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate (CAS 83467-30-5), with molecular formula C8H11N3S and molecular weight 181.07 g/mol. IUPAC: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate.
Chemical Property Profile of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate
Property Insights of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate
The XLogP value of 1.78332 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate. With a topological polar surface area (TPSA) of 52.47 Ų, 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate has 1 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-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate?
The CAS number of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate is 83467-30-5.
What is the molecular formula of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate?
The molecular formula of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate is C8H11N3S.
What is the molecular weight of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate?
The molecular weight of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate is 181.07 g/mol.
Where can I buy 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate?
You can request a quote for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.