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88065-35-4 | 4-Heptanone, 2-methyl-6-(4-methylphenyl)-3-(phenylthio)-
CAS No: 88065-35-4 Catalog No: AG004KRM MDL No:
Product Description
Catalog Number:
AG004KRM
Chemical Name:
4-Heptanone, 2-methyl-6-(4-methylphenyl)-3-(phenylthio)-
CAS Number:
88065-35-4
Molecular Formula:
C21H26OS
Molecular Weight:
326.4955
IUPAC Name:
2-methyl-6-(4-methylphenyl)-3-phenylsulfanylheptan-4-one
InChI:
InChI=1S/C21H26OS/c1-15(2)21(23-19-8-6-5-7-9-19)20(22)14-17(4)18-12-10-16(3)11-13-18/h5-13,15,17,21H,14H2,1-4H3
InChI Key:
YWOCNTGJXLMJTP-UHFFFAOYSA-N
SMILES:
CC(C(C(=O)CC(c1ccc(cc1)C)C)Sc1ccccc1)C
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.17g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.498g/mol
Monoisotopic Mass:
326.17g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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