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178678-56-3 | Hexanal, 2-[[(2-benzoylphenyl)thio]methyl]-2-ethyl-
CAS No: 178678-56-3 Catalog No: AG00268C MDL No:
Product Description
Catalog Number:
AG00268C
Chemical Name:
Hexanal, 2-[[(2-benzoylphenyl)thio]methyl]-2-ethyl-
CAS Number:
178678-56-3
Molecular Formula:
C22H26O2S
Molecular Weight:
354.5056
IUPAC Name:
2-[(2-benzoylphenyl)sulfanylmethyl]-2-ethylhexanal
InChI:
InChI=1S/C22H26O2S/c1-3-5-15-22(4-2,16-23)17-25-20-14-10-9-13-19(20)21(24)18-11-7-6-8-12-18/h6-14,16H,3-5,15,17H2,1-2H3
InChI Key:
HKQWVTWXDVJYOD-UHFFFAOYSA-N
SMILES:
CCCCC(CSc1ccccc1C(=O)c1ccccc1)(C=O)CC
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.165g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.508g/mol
Monoisotopic Mass:
354.165g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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