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100989-88-6 | 2-Butanone, 3-methyl-3-[(2-oxo-2-phenylethyl)thio]-
CAS No: 100989-88-6 Catalog No: AG0003DG MDL No:
Product Description
Catalog Number:
AG0003DG
Chemical Name:
2-Butanone, 3-methyl-3-[(2-oxo-2-phenylethyl)thio]-
CAS Number:
100989-88-6
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
IUPAC Name:
3-methyl-3-phenacylsulfanylbutan-2-one
InChI:
InChI=1S/C13H16O2S/c1-10(14)13(2,3)16-9-12(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI Key:
OQSVDTSREJQRJB-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CSC(C(=O)C)(C)C
Properties
Complexity:
265
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:
2.6
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