alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
TL;DR: alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile (CAS 62455-58-7) is a chemical compound with molecular formula C12H9NOS2 and molecular weight 247.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile
Also Known As: Maybridge3_003251, 2-(benzoylcyanomethylene)-1,3-dithiolane, IDI1_014638, 2-(1,3-dithiolan-2-yliden)-3-oxo-3-phenylpropanenitrile, 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile
| Molecular Formula | C12H9NOS2 |
|---|---|
| Molecular Weight | 247.01 g/mol |
| LogP | 3.08448 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 247.01256 |
| Heavy Atoms | 16 |
| Complexity | 465.54218 |
Chemical Identifiers
| CAS Number | 62455-58-7 |
|---|---|
| SMILES | C1CSC(=C(C#N)C(=O)C2=CC=CC=C2)S1 |
Product Overview
alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile (CAS 62455-58-7), with molecular formula C12H9NOS2 and molecular weight 247.01 g/mol. IUPAC: 2-(1,3-dithiolan-2-ylidene)-3-oxo-3-phenylpropanenitrile.
Chemical Property Profile of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
Property Insights of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
The XLogP value of 3.08448 indicates that alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile has 0 hydrogen bond donor(s) and 4 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 alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile?
The CAS number of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile is 62455-58-7.
What is the molecular formula of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile?
The molecular formula of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile is C12H9NOS2.
What is the molecular weight of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile?
The molecular weight of alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile is 247.01 g/mol.
Where can I buy alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile?
You can request a quote for alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile?
Yes, KEHONG BIO provides custom synthesis services for alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.