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5242-57-9 | 5-Isothiazolecarboxaldehyde
CAS No: 5242-57-9 Catalog No: AG0038OM MDL No:MFCD07369962
Product Description
Catalog Number:
AG0038OM
Chemical Name:
5-Isothiazolecarboxaldehyde
CAS Number:
5242-57-9
Molecular Formula:
C4H3NOS
Molecular Weight:
113.1377
MDL Number:
MFCD07369962
IUPAC Name:
1,2-thiazole-5-carbaldehyde
InChI:
InChI=1S/C4H3NOS/c6-3-4-1-2-5-7-4/h1-3H
InChI Key:
TVFJIXAFZXREJQ-UHFFFAOYSA-N
SMILES:
O=Cc1ccns1
Properties
Complexity:
76.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.994g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.134g/mol
Monoisotopic Mass:
112.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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