Thiotaine
TL;DR: Thiotaine (CAS 162240-56-4) is a chemical compound with molecular formula C9H15N3O2S and molecular weight 229.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
Also Known As: ERGOTHIONEINE, L-Ergothioneine, Ergothionine, Thioneine, Orgothionenine
| Molecular Formula | C9H15N3O2S |
|---|---|
| Molecular Weight | 229.09 g/mol |
| LogP | -0.56051 |
| Topological Polar Surface Area | 71.71 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 229.0885 |
| Heavy Atoms | 15 |
| Complexity | 401.98022 |
Chemical Identifiers
| CAS Number | 162240-56-4 |
|---|---|
| SMILES | C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-] |
Product Overview
Thiotaine (CAS 162240-56-4), with molecular formula C9H15N3O2S and molecular weight 229.09 g/mol. IUPAC: 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate.
Chemical Property Profile of Thiotaine
Property Insights of Thiotaine
The XLogP value of -0.56051 indicates that Thiotaine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 71.71 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiotaine. Following Lipinski's Rule of Five, Thiotaine 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 Thiotaine?
The CAS number of Thiotaine is 162240-56-4.
What is the molecular formula of Thiotaine?
The molecular formula of Thiotaine is C9H15N3O2S.
What is the molecular weight of Thiotaine?
The molecular weight of Thiotaine is 229.09 g/mol.
Where can I buy Thiotaine?
You can request a quote for Thiotaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiotaine?
Yes, KEHONG BIO provides custom synthesis services for Thiotaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.