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13896-95-2 | Ethanone, 1-(4-bromophenyl)-2-(1-isoquinolinylthio)-
CAS No: 13896-95-2 Catalog No: AG0019XJ MDL No:
Product Description
Catalog Number:
AG0019XJ
Chemical Name:
Ethanone, 1-(4-bromophenyl)-2-(1-isoquinolinylthio)-
CAS Number:
13896-95-2
Molecular Formula:
C17H12BrNOS
Molecular Weight:
358.2523
IUPAC Name:
1-(4-bromophenyl)-2-isoquinolin-1-ylsulfanylethanone
InChI:
InChI=1S/C17H12BrNOS/c18-14-7-5-13(6-8-14)16(20)11-21-17-15-4-2-1-3-12(15)9-10-19-17/h1-10H,11H2
InChI Key:
FUYLSEKTOQGEOT-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)CSc1nccc2c1cccc2
NSC Number:
98890
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.982g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.253g/mol
Monoisotopic Mass:
356.982g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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