Isobutyl thiocyanate
TL;DR: Isobutyl thiocyanate (CAS 591-84-4) is a chemical compound with molecular formula CC(C)CSC#N and molecular weight 115.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl thiocyanate
Also Known As: Isobutyl Thiocyanate, iso-butyl-thiocyanate, Isobutyl-thiocyanat, 2-methylpropyl thiocyanate, Thiocyanic acid, 2-methylpropyl ester
| Molecular Formula | CC(C)CSC#N |
|---|---|
| Molecular Weight | 115.05 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 115.04557 |
| Heavy Atoms | 7 |
| Complexity | 79.0 |
Chemical Identifiers
| CAS Number | 591-84-4 |
|---|---|
| SMILES | CC(C)CSC#N |
| InChIKey | BLSFLVKIPDSJJL-UHFFFAOYSA-N |
Product Overview
Isobutyl thiocyanate (CAS 591-84-4), with molecular formula CC(C)CSC#N and molecular weight 115.05 g/mol. IUPAC: 2-methylpropyl thiocyanate.
Chemical Property Profile of Isobutyl thiocyanate
Property Insights of Isobutyl thiocyanate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl thiocyanate. With a topological polar surface area (TPSA) of 49.1 Ų, Isobutyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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 Isobutyl thiocyanate?
The CAS number of Isobutyl thiocyanate is 591-84-4.
What is the molecular formula of Isobutyl thiocyanate?
The molecular formula of Isobutyl thiocyanate is CC(C)CSC#N.
What is the molecular weight of Isobutyl thiocyanate?
The molecular weight of Isobutyl thiocyanate is 115.05 g/mol.
Where can I buy Isobutyl thiocyanate?
You can request a quote for Isobutyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.