2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile
TL;DR: 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile (CAS 62455-63-4) is a chemical compound with molecular formula C13H13NO2S2 and molecular weight 279.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile
Also Known As: 2-(4-methoxybenzoyl)-3,3-di(methylthio)acrylonitrile, Maybridge3_003242, 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile, IDI1_014629, 2-(4-Methoxybenzoyl)-3,3-bis(methylthio)acrylonitrile
| Molecular Formula | C13H13NO2S2 |
|---|---|
| Molecular Weight | 279.04 g/mol |
| LogP | 3.33908 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 279.03876 |
| Heavy Atoms | 18 |
| Complexity | 494.71768 |
Chemical Identifiers
| CAS Number | 62455-63-4 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C(=O)C(=C(SC)SC)C#N |
Product Overview
2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile (CAS 62455-63-4), with molecular formula C13H13NO2S2 and molecular weight 279.04 g/mol. IUPAC: 2-(4-methoxybenzoyl)-3,3-bis(methylsulfanyl)prop-2-enenitrile.
Chemical Property Profile of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile
Property Insights of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile
The XLogP value of 3.33908 indicates that 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.09 Ų, 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile has 0 hydrogen bond donor(s) and 5 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 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile?
The CAS number of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile is 62455-63-4.
What is the molecular formula of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile?
The molecular formula of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile is C13H13NO2S2.
What is the molecular weight of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile?
The molecular weight of 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile is 279.04 g/mol.
Where can I buy 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile?
You can request a quote for 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Methoxybenzoyl)-3,3-di(methylthio)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.