2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone
TL;DR: 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone (CAS 314769-58-9) is a chemical compound with molecular formula C14H15BrO2S and molecular weight 326.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
Also Known As: AE-641/40791094, 2-((4-bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone, 2-[(4-bromophenyl)sulfanyl]-3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one, F0755-0172, 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
| Molecular Formula | C14H15BrO2S |
|---|---|
| Molecular Weight | 326.00 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 325.99762 |
| Heavy Atoms | 18 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 314769-58-9 |
|---|---|
| SMILES | CC1(CC(=C(C(=O)C1)SC2=CC=C(C=C2)Br)O)C |
| InChIKey | RDHYEJFFAJGIHF-UHFFFAOYSA-N |
Product Overview
2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone (CAS 314769-58-9), with molecular formula C14H15BrO2S and molecular weight 326.00 g/mol. IUPAC: 2-(4-bromophenyl)sulfanyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
Chemical Property Profile of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone
Property Insights of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone
The XLogP value of 4.1 indicates that 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone. Following Lipinski's Rule of Five, 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone has 1 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 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone?
The CAS number of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone is 314769-58-9.
What is the molecular formula of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone?
The molecular formula of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone is C14H15BrO2S.
What is the molecular weight of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone?
The molecular weight of 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone is 326.00 g/mol.
Where can I buy 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone?
You can request a quote for 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-Bromophenyl)thio)-3-hydroxy-5,5-dimethylcyclohex-2-enone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.