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88146-56-9 | 2,4-Pentanedione, 3-(methylthio)-3-(phenylmethyl)-
CAS No: 88146-56-9 Catalog No: AG004D84 MDL No:
Product Description
Catalog Number:
AG004D84
Chemical Name:
2,4-Pentanedione, 3-(methylthio)-3-(phenylmethyl)-
CAS Number:
88146-56-9
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
IUPAC Name:
3-benzyl-3-methylsulfanylpentane-2,4-dione
InChI:
InChI=1S/C13H16O2S/c1-10(14)13(16-3,11(2)15)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChI Key:
OWNFNEFBSDLMIQ-UHFFFAOYSA-N
SMILES:
CSC(C(=O)C)(C(=O)C)Cc1ccccc1
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.087g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.329g/mol
Monoisotopic Mass:
236.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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