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7028-68-4 | 4-[4-(ETHYLTHIO)PHENYL]-4-OXOBUTYRIC ACID
CAS No: 7028-68-4 Catalog No: AG005KDJ MDL No:MFCD06201686
Product Description
Catalog Number:
AG005KDJ
Chemical Name:
4-[4-(ETHYLTHIO)PHENYL]-4-OXOBUTYRIC ACID
CAS Number:
7028-68-4
Molecular Formula:
C12H14O3S
Molecular Weight:
238.3028
MDL Number:
MFCD06201686
IUPAC Name:
4-(4-ethylsulfanylphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O3S/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChI Key:
CWQPKFWGOIESHG-UHFFFAOYSA-N
SMILES:
CCSc1ccc(cc1)C(=O)CCC(=O)O
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.066g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.301g/mol
Monoisotopic Mass:
238.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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