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21344-53-6 | 2-BENZO[D]THIAZOLEVALERONITRILE
CAS No: 21344-53-6 Catalog No: AG007QS0 MDL No:
Product Description
Catalog Number:
AG007QS0
Chemical Name:
2-BENZO[D]THIAZOLEVALERONITRILE
CAS Number:
21344-53-6
Molecular Formula:
C12H12N2S
Molecular Weight:
216.3021
IUPAC Name:
5-(1,3-benzothiazol-2-yl)pentanenitrile
InChI:
InChI=1S/C12H12N2S/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8H2
InChI Key:
NIXVOTCDTSMFIF-UHFFFAOYSA-N
SMILES:
N#CCCCCc1nc2c(s1)cccc2
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.072g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.302g/mol
Monoisotopic Mass:
216.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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