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100241-89-2 | 5-Isothiazolecarboxylic acid, 2,3-dihydro-3-oxo-, methyl ester
CAS No: 100241-89-2 Catalog No: AG0001CY MDL No:
Product Description
Catalog Number:
AG0001CY
Chemical Name:
5-Isothiazolecarboxylic acid, 2,3-dihydro-3-oxo-, methyl ester
CAS Number:
100241-89-2
Molecular Formula:
C5H5NO3S
Molecular Weight:
159.1631
IUPAC Name:
methyl 3-oxo-1,2-thiazole-5-carboxylate
InChI:
InChI=1S/C5H5NO3S/c1-9-5(8)3-2-4(7)6-10-3/h2H,1H3,(H,6,7)
InChI Key:
JIVHGUBSIXQWFG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=O)[nH]s1
Properties
Complexity:
211
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.999g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
159.159g/mol
Monoisotopic Mass:
158.999g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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