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88112-07-6 | Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-
CAS No: 88112-07-6 Catalog No: AG008CEB MDL No:MFCD26144547
Product Description
Catalog Number:
AG008CEB
Chemical Name:
Benzonitrile, 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)-
CAS Number:
88112-07-6
Molecular Formula:
C14H8N2OS
Molecular Weight:
252.2911
MDL Number:
MFCD26144547
IUPAC Name:
4-(3-oxo-1,2-benzothiazol-2-yl)benzonitrile
InChI:
InChI=1S/C14H8N2OS/c15-9-10-5-7-11(8-6-10)16-14(17)12-3-1-2-4-13(12)18-16/h1-8H
InChI Key:
LJJBOYYDKLOQEY-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)n1sc2c(c1=O)cccc2
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.291g/mol
Monoisotopic Mass:
252.036g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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