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Home > Other Building Blocks > 113760-29-5
113760-29-5 | 1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)-
CAS No: 113760-29-5 Catalog No: AG0009LE MDL No:
Product Description
Catalog Number:
AG0009LE
Chemical Name:
1,3-Benzoxathiol-4(5H)-one, 6,7-dihydro-6,6-dimethyl-2-(phenylimino)-
CAS Number:
113760-29-5
Molecular Formula:
C15H15NO2S
Molecular Weight:
273.3501
IUPAC Name:
6,6-dimethyl-2-phenylimino-5,7-dihydro-1,3-benzoxathiol-4-one
InChI:
InChI=1S/C15H15NO2S/c1-15(2)8-11(17)13-12(9-15)18-14(19-13)16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChI Key:
XFSSJIQCIPSBHJ-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)Cc2c1sc(=Nc1ccccc1)o2
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.082g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.35g/mol
Monoisotopic Mass:
273.082g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Study on anti-proliferative effect of benzoxathiole derivatives through inactivation of NF-κB in human cancer cells. | Bioorganic & medicinal chemistry letters 20120715 |
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