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113966-14-6 | 2,4-Pentanedione, 3-(2,2-dichloroethenyl)-3-[(methylthio)methyl]-
CAS No: 113966-14-6 Catalog No: AG000A6E MDL No:
Product Description
Catalog Number:
AG000A6E
Chemical Name:
2,4-Pentanedione, 3-(2,2-dichloroethenyl)-3-[(methylthio)methyl]-
CAS Number:
113966-14-6
Molecular Formula:
C9H12Cl2O2S
Molecular Weight:
255.1614
IUPAC Name:
3-(2,2-dichloroethenyl)-3-(methylsulfanylmethyl)pentane-2,4-dione
InChI:
InChI=1S/C9H12Cl2O2S/c1-6(12)9(5-14-3,7(2)13)4-8(10)11/h4H,5H2,1-3H3
InChI Key:
HJFLRMPEFDUUIA-UHFFFAOYSA-N
SMILES:
CSCC(C(=O)C)(C(=O)C)C=C(Cl)Cl
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.994g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.153g/mol
Monoisotopic Mass:
253.994g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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