Isothiochromanone
TL;DR: Isothiochromanone (CAS 4426-76-0) is a chemical compound with molecular formula C9H8OS and molecular weight 164.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1H-isothiochromen-4-one
Also Known As: Isothiochroman-4-one, Isothiochromanone, 1H-2-Benzothiopyran-4(3H)-one, 2-Thioisochroman-4-One, 1H-isothiochromen-4-one
| Molecular Formula | C9H8OS |
|---|---|
| Molecular Weight | 164.03 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 164.02959 |
| Heavy Atoms | 11 |
| Complexity | 167.0 |
Chemical Identifiers
| CAS Number | 4426-76-0 |
|---|---|
| SMILES | C1C2=CC=CC=C2C(=O)CS1 |
| InChIKey | WXGFRIMZEZRKFH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isothiochromanone (CAS 4426-76-0), with molecular formula C9H8OS and molecular weight 164.03 g/mol. IUPAC: 1H-isothiochromen-4-one.
Chemical Property Profile of Isothiochromanone
Property Insights of Isothiochromanone
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isothiochromanone. With a topological polar surface area (TPSA) of 42.4 Ų, Isothiochromanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothiochromanone has 0 hydrogen bond donor(s) and 2 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 Isothiochromanone?
The CAS number of Isothiochromanone is 4426-76-0.
What is the molecular formula of Isothiochromanone?
The molecular formula of Isothiochromanone is C9H8OS.
What is the molecular weight of Isothiochromanone?
The molecular weight of Isothiochromanone is 164.03 g/mol.
Where can I buy Isothiochromanone?
You can request a quote for Isothiochromanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothiochromanone?
Yes, KEHONG BIO provides custom synthesis services for Isothiochromanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.