Thiiranebutanenitrile
TL;DR: Thiiranebutanenitrile (CAS 76786-82-8) is a chemical compound with molecular formula C6H9NS and molecular weight 127.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(thiiran-2-yl)butanenitrile
Also Known As: Thiiranebutanenitrile, 1-Cyano-4,5-epithiopentane, 4-(thiiran-2-yl)butanenitrile, 2-Thiiranebutanenitrile, (3-Cyanopropyl)thiirane
| Molecular Formula | C6H9NS |
|---|---|
| Molecular Weight | 127.05 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 127.04557 |
| Heavy Atoms | 8 |
| Complexity | 113.0 |
Chemical Identifiers
| CAS Number | 76786-82-8 |
|---|---|
| SMILES | C1C(S1)CCCC#N |
| InChIKey | GWYOVZVXBRVBBE-UHFFFAOYSA-N |
Product Overview
Thiiranebutanenitrile (CAS 76786-82-8), with molecular formula C6H9NS and molecular weight 127.05 g/mol. IUPAC: 4-(thiiran-2-yl)butanenitrile.
Chemical Property Profile of Thiiranebutanenitrile
Property Insights of Thiiranebutanenitrile
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiiranebutanenitrile. With a topological polar surface area (TPSA) of 49.1 Ų, Thiiranebutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiiranebutanenitrile 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 Thiiranebutanenitrile?
The CAS number of Thiiranebutanenitrile is 76786-82-8.
What is the molecular formula of Thiiranebutanenitrile?
The molecular formula of Thiiranebutanenitrile is C6H9NS.
What is the molecular weight of Thiiranebutanenitrile?
The molecular weight of Thiiranebutanenitrile is 127.05 g/mol.
Where can I buy Thiiranebutanenitrile?
You can request a quote for Thiiranebutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiiranebutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for Thiiranebutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.