Thiohexital
TL;DR: Thiohexital (CAS 7651-40-3) is a chemical compound with molecular formula C13H16N2O2S and molecular weight 264.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Also Known As: Thiohexital, Lilly 22113, RAC THIOHEXITAL, 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione, (+-)-5-Allyl-5-(1-methyl-2-pentynyl)-2-thiobarbituric acid
| Molecular Formula | C13H16N2O2S |
|---|---|
| Molecular Weight | 264.09 g/mol |
| LogP | 1.1293 |
| Topological Polar Surface Area | 58.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 264.09326 |
| Heavy Atoms | 18 |
| Complexity | 439.34705 |
Chemical Identifiers
| CAS Number | 7651-40-3 |
|---|---|
| SMILES | CCC#CC(C)C1(C(=O)NC(=S)NC1=O)CC=C |
Product Overview
Thiohexital (CAS 7651-40-3), with molecular formula C13H16N2O2S and molecular weight 264.09 g/mol. IUPAC: 5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
Chemical Property Profile of Thiohexital
Property Insights of Thiohexital
The XLogP value of 1.1293 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiohexital. With a topological polar surface area (TPSA) of 58.2 Ų, Thiohexital exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiohexital has 2 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 Thiohexital?
The CAS number of Thiohexital is 7651-40-3.
What is the molecular formula of Thiohexital?
The molecular formula of Thiohexital is C13H16N2O2S.
What is the molecular weight of Thiohexital?
The molecular weight of Thiohexital is 264.09 g/mol.
Where can I buy Thiohexital?
You can request a quote for Thiohexital directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiohexital?
Yes, KEHONG BIO provides custom synthesis services for Thiohexital and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.