Tert-butyl thiocyanate
TL;DR: Tert-butyl thiocyanate (CAS 37985-18-5) is a chemical compound with molecular formula C5H9NS and molecular weight 115.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl thiocyanate
Also Known As: tert-butyl thiocyanate, t-butyl thiocyanate, tert-Butylthiocyanat, tert.-Butyl thiocyanate, 2-methyl-2-thiocyanatopropane
| Molecular Formula | C5H9NS |
|---|---|
| Molecular Weight | 115.05 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 115.04557 |
| Heavy Atoms | 7 |
| Complexity | 92.0 |
Chemical Identifiers
| CAS Number | 37985-18-5 |
|---|---|
| SMILES | CC(C)(C)SC#N |
| InChIKey | ABIKNLOWSFHUPA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tert-butyl thiocyanate (CAS 37985-18-5), with molecular formula C5H9NS and molecular weight 115.05 g/mol. IUPAC: tert-butyl thiocyanate.
Chemical Property Profile of Tert-butyl thiocyanate
Property Insights of Tert-butyl thiocyanate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tert-butyl thiocyanate. With a topological polar surface area (TPSA) of 49.1 Ų, Tert-butyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 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 Tert-butyl thiocyanate?
The CAS number of Tert-butyl thiocyanate is 37985-18-5.
What is the molecular formula of Tert-butyl thiocyanate?
The molecular formula of Tert-butyl thiocyanate is C5H9NS.
What is the molecular weight of Tert-butyl thiocyanate?
The molecular weight of Tert-butyl thiocyanate is 115.05 g/mol.
Where can I buy Tert-butyl thiocyanate?
You can request a quote for Tert-butyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tert-butyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Tert-butyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.