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91569-42-5 | 3-(1,3-benzothiazol-2-ylthio)pentane-2,4-dione
CAS No: 91569-42-5 Catalog No: AG01CB3I MDL No:MFCD00833312
Product Description
Catalog Number:
AG01CB3I
Chemical Name:
3-(1,3-benzothiazol-2-ylthio)pentane-2,4-dione
CAS Number:
91569-42-5
Molecular Formula:
C12H11NO2S2
Molecular Weight:
265.3512
MDL Number:
MFCD00833312
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanyl)pentane-2,4-dione
InChI:
InChI=1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3
InChI Key:
JLQXGEOSIHYKNN-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(=O)C)Sc1nc2c(s1)cccc2
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.023g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
265.345g/mol
Monoisotopic Mass:
265.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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