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89317-68-0 | Butanoic acid, 3-bromo-4-(ethylthio)-4-oxo-, ethyl ester
CAS No: 89317-68-0 Catalog No: AG003YIH MDL No:
Product Description
Catalog Number:
AG003YIH
Chemical Name:
Butanoic acid, 3-bromo-4-(ethylthio)-4-oxo-, ethyl ester
CAS Number:
89317-68-0
Molecular Formula:
C8H13BrO3S
Molecular Weight:
269.1560
IUPAC Name:
ethyl 3-bromo-4-ethylsulfanyl-4-oxobutanoate
InChI:
InChI=1S/C8H13BrO3S/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5H2,1-2H3
InChI Key:
AQLPFZLCJSBFDT-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(C(=O)SCC)Br
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.977g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.153g/mol
Monoisotopic Mass:
267.977g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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