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141426-19-9 | 1,2-Benzisothiazol-3(2H)-one, 2-octyl-
CAS No: 141426-19-9 Catalog No: AG001GD6 MDL No:
Product Description
Catalog Number:
AG001GD6
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-octyl-
CAS Number:
141426-19-9
Molecular Formula:
C15H21NOS
Molecular Weight:
263.3983
IUPAC Name:
2-octyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C15H21NOS/c1-2-3-4-5-6-9-12-16-15(17)13-10-7-8-11-14(13)18-16/h7-8,10-11H,2-6,9,12H2,1H3
InChI Key:
WVGPLHUTLSZSGX-UHFFFAOYSA-N
SMILES:
CCCCCCCCn1sc2c(c1=O)cccc2
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.134g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.399g/mol
Monoisotopic Mass:
263.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Benzisothiazolinone as a useful template for the design of new monoacylglycerol lipase inhibitors: investigation of the target residues and comparison with octhilinone. | Bioorganic & medicinal chemistry letters 20111215 |
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