![4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile structure](/static/products/795/79530-08-8.png)
4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile
TL;DR: 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile (CAS 79530-08-8) is a chemical compound with molecular formula C17H11NOS and molecular weight 277.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-oxothiochromen-3-yl)methyl]benzonitrile
Also Known As: 3-(4-Cyanobenzyl)-4H-1-benzothiopyran-4-one, 4-[(4-oxothiochromen-3-yl)methyl]benzonitrile, 4-(4-Oxo-4H-thiochromen-3-ylmethyl)-benzonitrile, 4-[(4-oxo-4H-thiochromen-3-yl)methyl]benzonitrile, 4-[(4-Oxo-4H-1-benzothiopyran-3-yl)methyl]benzonitrile
| Molecular Formula | C17H11NOS |
|---|---|
| Molecular Weight | 277.06 g/mol |
| LogP | 3.72398 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 277.05612 |
| Heavy Atoms | 20 |
| Complexity | 856.53265 |
Chemical Identifiers
| CAS Number | 79530-08-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)C(=CS2)CC3=CC=C(C=C3)C#N |
Product Overview
4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile (CAS 79530-08-8), with molecular formula C17H11NOS and molecular weight 277.06 g/mol. IUPAC: 4-[(4-oxothiochromen-3-yl)methyl]benzonitrile.
Chemical Property Profile of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile
Property Insights of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile
The XLogP value of 3.72398 indicates that 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile has 0 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 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile?
The CAS number of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile is 79530-08-8.
What is the molecular formula of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile?
The molecular formula of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile is C17H11NOS.
What is the molecular weight of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile?
The molecular weight of 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile is 277.06 g/mol.
Where can I buy 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile?
You can request a quote for 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4-Oxothiochromen-3-yl)methyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.