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89372-85-0 | 1-(1h-imidazol-1-yl)-3,3-dimethyl-2-[4-(methylsulfanyl)benzyl]butan-1-one
CAS No: 89372-85-0 Catalog No: AG003YV4 MDL No:
Product Description
Catalog Number:
AG003YV4
Chemical Name:
1-(1h-imidazol-1-yl)-3,3-dimethyl-2-[4-(methylsulfanyl)benzyl]butan-1-one
CAS Number:
89372-85-0
Molecular Formula:
C17H22N2OS
Molecular Weight:
302.4344
IUPAC Name:
1-imidazol-1-yl-3,3-dimethyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-one
InChI:
InChI=1S/C17H22N2OS/c1-17(2,3)15(16(20)19-10-9-18-12-19)11-13-5-7-14(21-4)8-6-13/h5-10,12,15H,11H2,1-4H3
InChI Key:
OCHIWWCYMNEIJV-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)CC(C(C)(C)C)C(=O)n1cncc1
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.145g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.436g/mol
Monoisotopic Mass:
302.145g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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