4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one
TL;DR: 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one (CAS 21609-66-5) is a chemical compound with molecular formula C10H9BrOS and molecular weight 255.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
Also Known As: 4-bromo-2,3-dihydro-1-benzothiepin-5(4H)-one, 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one, 4-bromo-3,4-dihydro-2H-1-benzothiepin-5-one, 4-bromo-2,3-dihydrobenzo[b]thiepin-5(4H)-one
| Molecular Formula | C10H9BrOS |
|---|---|
| Molecular Weight | 255.96 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 255.95575 |
| Heavy Atoms | 13 |
| Complexity | 207.0 |
Chemical Identifiers
| CAS Number | 21609-66-5 |
|---|---|
| SMILES | C1CSC2=CC=CC=C2C(=O)C1Br |
| InChIKey | KGGDSPSQLQDOAF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one (CAS 21609-66-5), with molecular formula C10H9BrOS and molecular weight 255.96 g/mol. IUPAC: 4-bromo-3,4-dihydro-2H-1-benzothiepin-5-one.
Chemical Property Profile of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one
Property Insights of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one
The XLogP value of 3.2 indicates that 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-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 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one?
The CAS number of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one is 21609-66-5.
What is the molecular formula of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one?
The molecular formula of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one is C10H9BrOS.
What is the molecular weight of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one?
The molecular weight of 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one is 255.96 g/mol.
Where can I buy 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one?
You can request a quote for 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-3,4-dihydro-1-benzothiepin-5(2H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.