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139057-16-2 | 2-Propen-1-one, 1-(3-methylphenyl)-3,3-bis(methylthio)-
CAS No: 139057-16-2 Catalog No: AG001A3E MDL No:
Product Description
Catalog Number:
AG001A3E
Chemical Name:
2-Propen-1-one, 1-(3-methylphenyl)-3,3-bis(methylthio)-
CAS Number:
139057-16-2
Molecular Formula:
C12H14OS2
Molecular Weight:
238.3690
IUPAC Name:
1-(3-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
InChI:
InChI=1S/C12H14OS2/c1-9-5-4-6-10(7-9)11(13)8-12(14-2)15-3/h4-8H,1-3H3
InChI Key:
XQBYFCNURYSNJE-UHFFFAOYSA-N
SMILES:
CSC(=CC(=O)c1cccc(c1)C)SC
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.049g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
238.363g/mol
Monoisotopic Mass:
238.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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