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10271-88-2 | 3-Isothiazoleacetic acid, methyl ester
CAS No: 10271-88-2 Catalog No: AG00086W MDL No:
Product Description
Catalog Number:
AG00086W
Chemical Name:
3-Isothiazoleacetic acid, methyl ester
CAS Number:
10271-88-2
Molecular Formula:
C6H7NO2S
Molecular Weight:
157.1903
IUPAC Name:
methyl 2-(1,2-thiazol-3-yl)acetate
InChI:
InChI=1S/C6H7NO2S/c1-9-6(8)4-5-2-3-10-7-5/h2-3H,4H2,1H3
InChI Key:
KQDWCWXNAQMSFE-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ccsn1
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
157.02g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.187g/mol
Monoisotopic Mass:
157.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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