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201298-88-6 | 4-Isothiazolecarboxylic acid, 5-cyano-3-methyl-, methyl ester
CAS No: 201298-88-6 Catalog No: AG002DBI MDL No:
Product Description
Catalog Number:
AG002DBI
Chemical Name:
4-Isothiazolecarboxylic acid, 5-cyano-3-methyl-, methyl ester
CAS Number:
201298-88-6
Molecular Formula:
C7H6N2O2S
Molecular Weight:
182.1997
IUPAC Name:
methyl 5-cyano-3-methyl-1,2-thiazole-4-carboxylate
InChI:
InChI=1S/C7H6N2O2S/c1-4-6(7(10)11-2)5(3-8)12-9-4/h1-2H3
InChI Key:
IKDCKXXSOMJARP-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C#N)snc1C
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.015g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.197g/mol
Monoisotopic Mass:
182.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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