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106961-41-5 | Methyl 4-(2-thiazolyl)-4-oxobutyrate
CAS No: 106961-41-5 Catalog No: AG01FDAV MDL No:
Product Description
Catalog Number:
AG01FDAV
Chemical Name:
Methyl 4-(2-thiazolyl)-4-oxobutyrate
CAS Number:
106961-41-5
Molecular Formula:
C8H9NO3S
Molecular Weight:
199.2270
IUPAC Name:
methyl 4-oxo-4-(1,3-thiazol-2-yl)butanoate
InChI:
InChI=1S/C8H9NO3S/c1-12-7(11)3-2-6(10)8-9-4-5-13-8/h4-5H,2-3H2,1H3
InChI Key:
BBSURTUUVBVGBC-UHFFFAOYSA-N
SMILES:
COC(=O)CCC(=O)c1nccs1
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.03g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.224g/mol
Monoisotopic Mass:
199.03g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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