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16768-98-2 | Butanoic acid, 4-[(3-methoxyphenyl)thio]-3-oxo-, ethyl ester
CAS No: 16768-98-2 Catalog No: AG001XIT MDL No:
Product Description
Catalog Number:
AG001XIT
Chemical Name:
Butanoic acid, 4-[(3-methoxyphenyl)thio]-3-oxo-, ethyl ester
CAS Number:
16768-98-2
Molecular Formula:
C13H16O4S
Molecular Weight:
268.3287
IUPAC Name:
ethyl 4-(3-methoxyphenyl)sulfanyl-3-oxobutanoate
InChI:
InChI=1S/C13H16O4S/c1-3-17-13(15)7-10(14)9-18-12-6-4-5-11(8-12)16-2/h4-6,8H,3,7,9H2,1-2H3
InChI Key:
WAHQCERRHFAQHG-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)CSc1cccc(c1)OC
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.077g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.327g/mol
Monoisotopic Mass:
268.077g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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