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138198-03-5 | 1,3-Propanedione, 1-(4-methoxyphenyl)-3-[4-(methylthio)phenyl]-
CAS No: 138198-03-5 Catalog No: AG00189L MDL No:
Product Description
Catalog Number:
AG00189L
Chemical Name:
1,3-Propanedione, 1-(4-methoxyphenyl)-3-[4-(methylthio)phenyl]-
CAS Number:
138198-03-5
Molecular Formula:
C17H16O3S
Molecular Weight:
300.3721
IUPAC Name:
1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione
InChI:
InChI=1S/C17H16O3S/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3
InChI Key:
IGZXATCNLCCEIJ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)SC
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.082g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.372g/mol
Monoisotopic Mass:
300.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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