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58249-57-3 | 5-BENZOTHIAZOLECARBONITRILE
CAS No: 58249-57-3 Catalog No: AG00EC9U MDL No:MFCD06659663
Product Description
Catalog Number:
AG00EC9U
Chemical Name:
5-BENZOTHIAZOLECARBONITRILE
CAS Number:
58249-57-3
Molecular Formula:
C8H4N2S
Molecular Weight:
160.1958
MDL Number:
MFCD06659663
IUPAC Name:
1,3-benzothiazole-5-carbonitrile
InChI:
InChI=1S/C8H4N2S/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
InChI Key:
KZWJUNXNZGVOOS-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)ncs2
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.01g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.194g/mol
Monoisotopic Mass:
160.01g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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