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84654-26-2 | 3-Isoxazolecarboxylic acid, 5-[(methylthio)methyl]-, ethyl ester
CAS No: 84654-26-2 Catalog No: AG004Q0Q MDL No:
Product Description
Catalog Number:
AG004Q0Q
Chemical Name:
3-Isoxazolecarboxylic acid, 5-[(methylthio)methyl]-, ethyl ester
CAS Number:
84654-26-2
Molecular Formula:
C8H11NO3S
Molecular Weight:
201.2428
IUPAC Name:
ethyl 5-(methylsulfanylmethyl)-1,2-oxazole-3-carboxylate
InChI:
InChI=1S/C8H11NO3S/c1-3-11-8(10)7-4-6(5-13-2)12-9-7/h4H,3,5H2,1-2H3
InChI Key:
QYOGYRLZHMYUQM-UHFFFAOYSA-N
SMILES:
CSCc1onc(c1)C(=O)OCC
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.046g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.24g/mol
Monoisotopic Mass:
201.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
77.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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