![5,5-Dimethyl-2-{[4-(methylsulfanyl)anilino]methylene}-1,3-cyclohexanedione , CAS No.416886-17-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)
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5,5-Dimethyl-2-{[4-(methylsulfanyl)anilino]methylene}-1,3-cyclohexanedione , CAS No.416886-17-4
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Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | CC1(CC(=C(C(=O)C1)C=NC2=CC=C(C=C2)SC)O)C |
|---|---|
| IUPAC Name | 3-hydroxy-5,5-dimethyl-2-[(4-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one |
| InChIKey | WOWCKVXMVLBLPF-UHFFFAOYSA-N |
| INCHI | 1S/C16H19NO2S/c1-16(2)8-14(18)13(15(19)9-16)10-17-11-4-6-12(20-3)7-5-11/h4-7,10,18H,8-9H2,1-3H3 |
| PubChem CID | 135441981 |
| Molecular Weight | 289.4 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 289.400 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 289.114 Da |
| Monoisotopic Mass | 289.114 Da |
| Topological Polar Surface Area | 75.000 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 432.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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