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95117-65-0 | 3(2H)-Isothiazolone, 4,5-dimethyl-, 1,1-dioxide
CAS No: 95117-65-0 Catalog No: AG006PSX MDL No:
Product Description
Catalog Number:
AG006PSX
Chemical Name:
3(2H)-Isothiazolone, 4,5-dimethyl-, 1,1-dioxide
CAS Number:
95117-65-0
Molecular Formula:
C5H7NO3S
Molecular Weight:
161.1790
IUPAC Name:
4,5-dimethyl-1,1-dioxo-1,2-thiazol-3-one
InChI:
InChI=1S/C5H7NO3S/c1-3-4(2)10(8,9)6-5(3)7/h1-2H3,(H,6,7)
InChI Key:
ARYPLBSOCQIXBE-UHFFFAOYSA-N
SMILES:
O=C1NS(=O)(=O)C(=C1C)C
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.015g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.175g/mol
Monoisotopic Mass:
161.015g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
71.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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