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144128-74-5 | 1,3-Cyclohexanedione, 5-[4-(methylthio)phenyl]-
CAS No: 144128-74-5 Catalog No: AG001IZ7 MDL No:
Product Description
Catalog Number:
AG001IZ7
Chemical Name:
1,3-Cyclohexanedione, 5-[4-(methylthio)phenyl]-
CAS Number:
144128-74-5
Molecular Formula:
C13H14O2S
Molecular Weight:
234.3141
IUPAC Name:
5-(4-methylsulfanylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C13H14O2S/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,10H,6-8H2,1H3
InChI Key:
QQKNFZFHZOFLHX-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)C1CC(=O)CC(=O)C1
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.071g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.313g/mol
Monoisotopic Mass:
234.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Cyclohexane 1,3-diones and their inhibition of mutant SOD1-dependent protein aggregation and toxicity in PC12 cells. | Bioorganic & medicinal chemistry 20120115 |
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