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(ETHYLTHIO)ACETONE

CAS No.:
20996-62-7
Catalog Number:
AG003C16
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG003C16
Chemical Name:
(ETHYLTHIO)ACETONE
CAS Number:
20996-62-7
MDL Number:
MFCD00026976
IUPAC Name:
1-ethylsulfanylpropan-2-one
InChI:
InChI=1S/C5H10OS/c1-3-7-4-5(2)6/h3-4H2,1-2H3
InChI Key:
ZKDXKBIOEVBFGV-UHFFFAOYSA-N
EC Number:
244-143-9
NSC Number:
100147
Properties
Complexity:
61.1  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
118.045g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
118.194g/mol
Monoisotopic Mass:
118.045g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
Literature
Title Journal
Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment. The journal of physical chemistry. A 20080731
Properties