Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester
TL;DR: Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester (CAS 117666-91-8) is a chemical compound with molecular formula C13H18O3S and molecular weight 254.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-ethyl-3-methoxy-4-propoxybenzenecarbothioic S-acid
Also Known As: 3-Methoxy-4-propoxythiobenzoic acid O-ethyl ester, Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester, Benzenecarbothioic acid, 3-methoxy-4-propoxy-, O-ethyl ester, 2-ethyl-3-methoxy-4-propoxybenzenecarbothioic S-acid, 2-Ethyl-3-methoxy-4-propoxybenzene-1-carbothioic S-acid
| Molecular Formula | C13H18O3S |
|---|---|
| Molecular Weight | 254.10 g/mol |
| LogP | 3.1164 |
| Topological Polar Surface Area | 35.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 254.09767 |
| Heavy Atoms | 17 |
| Complexity | 401.8962 |
Chemical Identifiers
| CAS Number | 117666-91-8 |
|---|---|
| SMILES | CCCOC1=C(C(=C(C=C1)C(=O)S)CC)OC |
Product Overview
Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester (CAS 117666-91-8), with molecular formula C13H18O3S and molecular weight 254.10 g/mol. IUPAC: 2-ethyl-3-methoxy-4-propoxybenzenecarbothioic S-acid.
Chemical Property Profile of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester
Property Insights of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester
The XLogP value of 3.1164 indicates that Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.53 Ų, Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester has 1 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 Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester?
The CAS number of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester is 117666-91-8.
What is the molecular formula of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester?
The molecular formula of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester is C13H18O3S.
What is the molecular weight of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester?
The molecular weight of Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester is 254.10 g/mol.
Where can I buy Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester?
You can request a quote for Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.