S-Carbethoxythiamine
TL;DR: S-Carbethoxythiamine (CAS 59-57-4) is a chemical compound with molecular formula C15H22N4O4S and molecular weight 354.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylformate
Also Known As: S-Carbethoxythiamine, S-Ethoxycarbonylthiamine, Thiamine, S-carbethoxy-, Carbonothioic acid, S-[2-[1-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-(2-hydroxyethyl)-1-propenyl] O-ethyl ester, ethyl [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylformate
| Molecular Formula | C15H22N4O4S |
|---|---|
| Molecular Weight | 354.14 g/mol |
| LogP | 1.82922 |
| Topological Polar Surface Area | 118.64 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 354.13617 |
| Heavy Atoms | 24 |
| Complexity | 621.49164 |
Chemical Identifiers
| CAS Number | 59-57-4 |
|---|---|
| SMILES | CCOC(=O)S/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/CCO |
Product Overview
S-Carbethoxythiamine (CAS 59-57-4), with molecular formula C15H22N4O4S and molecular weight 354.14 g/mol. IUPAC: ethyl [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylformate.
Chemical Property Profile of S-Carbethoxythiamine
Property Insights of S-Carbethoxythiamine
The XLogP value of 1.82922 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S-Carbethoxythiamine. The TPSA of 118.64 Ų falls within the moderate polarity range, balancing permeability and solubility for S-Carbethoxythiamine. Following Lipinski's Rule of Five, S-Carbethoxythiamine has 2 hydrogen bond donor(s) and 8 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 S-Carbethoxythiamine?
The CAS number of S-Carbethoxythiamine is 59-57-4.
What is the molecular formula of S-Carbethoxythiamine?
The molecular formula of S-Carbethoxythiamine is C15H22N4O4S.
What is the molecular weight of S-Carbethoxythiamine?
The molecular weight of S-Carbethoxythiamine is 354.14 g/mol.
Where can I buy S-Carbethoxythiamine?
You can request a quote for S-Carbethoxythiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-Carbethoxythiamine?
Yes, KEHONG BIO provides custom synthesis services for S-Carbethoxythiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.