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78742-16-2 | 2-Benzothiazoleacetonitrile, 2,3-dihydro-2-phenyl-
CAS No: 78742-16-2 Catalog No: AG008M2I MDL No:
Product Description
Catalog Number:
AG008M2I
Chemical Name:
2-Benzothiazoleacetonitrile, 2,3-dihydro-2-phenyl-
CAS Number:
78742-16-2
Molecular Formula:
C15H12N2S
Molecular Weight:
252.3342
IUPAC Name:
2-(2-phenyl-3H-1,3-benzothiazol-2-yl)acetonitrile
InChI:
InChI=1S/C15H12N2S/c16-11-10-15(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18-15/h1-9,17H,10H2
InChI Key:
HEZDMCZFDYKOTE-UHFFFAOYSA-N
SMILES:
N#CCC1(Nc2c(S1)cccc2)c1ccccc1
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.335g/mol
Monoisotopic Mass:
252.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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