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82357-89-9 | 5(2H)-Isothiazolone
CAS No: 82357-89-9 Catalog No: AG005415 MDL No:
Product Description
Catalog Number:
AG005415
Chemical Name:
5(2H)-Isothiazolone
CAS Number:
82357-89-9
Molecular Formula:
C3H3NOS
Molecular Weight:
101.1270
IUPAC Name:
2H-1,2-thiazol-5-one
InChI:
InChI=1S/C3H3NOS/c5-3-1-2-4-6-3/h1-2,4H
InChI Key:
JUCNRWYKMOYMOP-UHFFFAOYSA-N
SMILES:
O=c1cc[nH]s1
Properties
Complexity:
99
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
100.994g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
101.123g/mol
Monoisotopic Mass:
100.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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