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89317-79-3 | 2-Butenoic acid, 4-(ethylthio)-4-oxo-, ethyl ester, (E)-
CAS No: 89317-79-3 Catalog No: AG003YID MDL No:
Product Description
Catalog Number:
AG003YID
Chemical Name:
2-Butenoic acid, 4-(ethylthio)-4-oxo-, ethyl ester, (E)-
CAS Number:
89317-79-3
Molecular Formula:
C8H12O3S
Molecular Weight:
188.2441
IUPAC Name:
ethyl 4-ethylsulfanyl-4-oxobut-2-enoate
InChI:
InChI=1S/C8H12O3S/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChI Key:
BCIQBXRRUHOLSP-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C/C(=O)SCC
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.241g/mol
Monoisotopic Mass:
188.051g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.5
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