3,3-Dimethylbut-1-yn-1-yl thiocyanate
TL;DR: 3,3-Dimethylbut-1-yn-1-yl thiocyanate (CAS 38341-89-8) is a chemical compound with molecular formula C7H9NS and molecular weight 139.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethylbut-1-ynyl thiocyanate
Also Known As: 3,3-dimethyl-1-butynyl thiocyanate, 3,3-dimethylbut-1-ynyl thiocyanate, 3,3-dimethylbut-1-yn-1-yl thiocyanate, thiocyanic acid, 3,3-dimethyl-1-butynyl ester, InChI=1/C7H9NS/c1-7(2,3)4-5-9-6-8/h1-3H
| Molecular Formula | C7H9NS |
|---|---|
| Molecular Weight | 139.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 139.04558 |
| Heavy Atoms | 9 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 38341-89-8 |
|---|---|
| SMILES | CC(C)(C)C#CSC#N |
| InChIKey | FREFNUILOBIADH-UHFFFAOYSA-N |
Product Overview
3,3-Dimethylbut-1-yn-1-yl thiocyanate (CAS 38341-89-8), with molecular formula C7H9NS and molecular weight 139.05 g/mol. IUPAC: 3,3-dimethylbut-1-ynyl thiocyanate.
Chemical Property Profile of 3,3-Dimethylbut-1-yn-1-yl thiocyanate
Property Insights of 3,3-Dimethylbut-1-yn-1-yl thiocyanate
The XLogP value of 3.1 indicates that 3,3-Dimethylbut-1-yn-1-yl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, 3,3-Dimethylbut-1-yn-1-yl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethylbut-1-yn-1-yl thiocyanate has 0 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 3,3-Dimethylbut-1-yn-1-yl thiocyanate?
The CAS number of 3,3-Dimethylbut-1-yn-1-yl thiocyanate is 38341-89-8.
What is the molecular formula of 3,3-Dimethylbut-1-yn-1-yl thiocyanate?
The molecular formula of 3,3-Dimethylbut-1-yn-1-yl thiocyanate is C7H9NS.
What is the molecular weight of 3,3-Dimethylbut-1-yn-1-yl thiocyanate?
The molecular weight of 3,3-Dimethylbut-1-yn-1-yl thiocyanate is 139.05 g/mol.
Where can I buy 3,3-Dimethylbut-1-yn-1-yl thiocyanate?
You can request a quote for 3,3-Dimethylbut-1-yn-1-yl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethylbut-1-yn-1-yl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethylbut-1-yn-1-yl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.