1H-Isothiochromen-1-one
TL;DR: 1H-Isothiochromen-1-one (CAS 5962-03-8) is a chemical compound with molecular formula C9H6OS and molecular weight 162.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
isothiochromen-1-one
Also Known As: Isothiocoumarin, 2-Thioisocoumarin, 1H-Isothiochromen-1-one, isothiochromen-1-one, 1H-2-Benzothiopyran-1-one
| Molecular Formula | C9H6OS |
|---|---|
| Molecular Weight | 162.01 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 162.01393 |
| Heavy Atoms | 11 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 5962-03-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=CSC2=O |
| InChIKey | CNUDDOHXAPFILY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1H-Isothiochromen-1-one (CAS 5962-03-8), with molecular formula C9H6OS and molecular weight 162.01 g/mol. IUPAC: isothiochromen-1-one.
Chemical Property Profile of 1H-Isothiochromen-1-one
Property Insights of 1H-Isothiochromen-1-one
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Isothiochromen-1-one. With a topological polar surface area (TPSA) of 42.4 Ų, 1H-Isothiochromen-1-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1H-Isothiochromen-1-one 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 1H-Isothiochromen-1-one?
The CAS number of 1H-Isothiochromen-1-one is 5962-03-8.
What is the molecular formula of 1H-Isothiochromen-1-one?
The molecular formula of 1H-Isothiochromen-1-one is C9H6OS.
What is the molecular weight of 1H-Isothiochromen-1-one?
The molecular weight of 1H-Isothiochromen-1-one is 162.01 g/mol.
Where can I buy 1H-Isothiochromen-1-one?
You can request a quote for 1H-Isothiochromen-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Isothiochromen-1-one?
Yes, KEHONG BIO provides custom synthesis services for 1H-Isothiochromen-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.