3-(Ethoxycarbonylmethylthio)benzanthrone
TL;DR: 3-(Ethoxycarbonylmethylthio)benzanthrone (CAS 69658-14-6) is a chemical compound with molecular formula C21H16O3S and molecular weight 348.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
Also Known As: 3-(Ethoxycarbonylmethylthio)benzanthrone, 3-Benzanthronyl carbethoxymethyl sulfide, 2-08-00-00242 (Beilstein Handbook Reference), ((7-Oxo-7H-benz(de)anthracen-3-yl)thio)acetic acid ethyl ester, ethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
| Molecular Formula | C21H16O3S |
|---|---|
| Molecular Weight | 348.08 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 68.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 348.082 |
| Heavy Atoms | 25 |
| Complexity | 519.0 |
Chemical Identifiers
| CAS Number | 69658-14-6 |
|---|---|
| SMILES | CCOC(=O)CSC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C4C3=O |
| InChIKey | MIFRQFLBTQFDII-UHFFFAOYSA-N |
Product Overview
3-(Ethoxycarbonylmethylthio)benzanthrone (CAS 69658-14-6), with molecular formula C21H16O3S and molecular weight 348.08 g/mol. IUPAC: ethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
Chemical Property Profile of 3-(Ethoxycarbonylmethylthio)benzanthrone
Property Insights of 3-(Ethoxycarbonylmethylthio)benzanthrone
The XLogP value of 5.1 indicates that 3-(Ethoxycarbonylmethylthio)benzanthrone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 68.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Ethoxycarbonylmethylthio)benzanthrone. Following Lipinski's Rule of Five, 3-(Ethoxycarbonylmethylthio)benzanthrone has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Ethoxycarbonylmethylthio)benzanthrone?
The CAS number of 3-(Ethoxycarbonylmethylthio)benzanthrone is 69658-14-6.
What is the molecular formula of 3-(Ethoxycarbonylmethylthio)benzanthrone?
The molecular formula of 3-(Ethoxycarbonylmethylthio)benzanthrone is C21H16O3S.
What is the molecular weight of 3-(Ethoxycarbonylmethylthio)benzanthrone?
The molecular weight of 3-(Ethoxycarbonylmethylthio)benzanthrone is 348.08 g/mol.
Where can I buy 3-(Ethoxycarbonylmethylthio)benzanthrone?
You can request a quote for 3-(Ethoxycarbonylmethylthio)benzanthrone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Ethoxycarbonylmethylthio)benzanthrone?
Yes, KEHONG BIO provides custom synthesis services for 3-(Ethoxycarbonylmethylthio)benzanthrone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.