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122277-20-7 | 1,2-Benzisothiazol-3(2H)-one, 2-hexyl-
CAS No: 122277-20-7 Catalog No: AG001713 MDL No:
Product Description
Catalog Number:
AG001713
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-hexyl-
CAS Number:
122277-20-7
Molecular Formula:
C13H17NOS
Molecular Weight:
235.3452
IUPAC Name:
2-hexyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C13H17NOS/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)16-14/h5-6,8-9H,2-4,7,10H2,1H3
InChI Key:
YMPRACBTLZVYQS-UHFFFAOYSA-N
SMILES:
CCCCCCn1sc2c(c1=O)cccc2
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.103g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.345g/mol
Monoisotopic Mass:
235.103g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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