2,3,4,5-Tetrahydro-1-benzothiepin-5-one
TL;DR: 2,3,4,5-Tetrahydro-1-benzothiepin-5-one (CAS 21609-70-1) is a chemical compound with molecular formula C10H10OS and molecular weight 178.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-dihydro-2H-1-benzothiepin-5-one
Also Known As: 2,3,4,5-tetrahydro-1-benzothiepin-5-one, 3,4-dihydro-2h-benzo[b]thiepin-5-one, 3,4-dihydrobenzo[b]thiepin-5(2H)-one, 3,4-dihydro-2H-1-benzothiepin-5-one, 3,4-dihydro-1-benzothiepin-5(2H)-one
| Molecular Formula | C10H10OS |
|---|---|
| Molecular Weight | 178.05 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 178.04524 |
| Heavy Atoms | 12 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 21609-70-1 |
|---|---|
| SMILES | C1CC(=O)C2=CC=CC=C2SC1 |
| InChIKey | WKSQUBWTMSEHDF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,3,4,5-Tetrahydro-1-benzothiepin-5-one (CAS 21609-70-1), with molecular formula C10H10OS and molecular weight 178.05 g/mol. IUPAC: 3,4-dihydro-2H-1-benzothiepin-5-one.
Chemical Property Profile of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one
Property Insights of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3,4,5-Tetrahydro-1-benzothiepin-5-one. With a topological polar surface area (TPSA) of 42.4 Ų, 2,3,4,5-Tetrahydro-1-benzothiepin-5-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,4,5-Tetrahydro-1-benzothiepin-5-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 2,3,4,5-Tetrahydro-1-benzothiepin-5-one?
The CAS number of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one is 21609-70-1.
What is the molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one?
The molecular formula of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one is C10H10OS.
What is the molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one?
The molecular weight of 2,3,4,5-Tetrahydro-1-benzothiepin-5-one is 178.05 g/mol.
Where can I buy 2,3,4,5-Tetrahydro-1-benzothiepin-5-one?
You can request a quote for 2,3,4,5-Tetrahydro-1-benzothiepin-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3,4,5-Tetrahydro-1-benzothiepin-5-one?
Yes, KEHONG BIO provides custom synthesis services for 2,3,4,5-Tetrahydro-1-benzothiepin-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.