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18774-47-5 | Benzo[b]thiophene-3-carbonitrile, 2-amino-
CAS No: 18774-47-5 Catalog No: AG002GGP MDL No:MFCD00464272
Product Description
Catalog Number:
AG002GGP
Chemical Name:
Benzo[b]thiophene-3-carbonitrile, 2-amino-
CAS Number:
18774-47-5
Molecular Formula:
C9H6N2S
Molecular Weight:
174.2223
MDL Number:
MFCD00464272
IUPAC Name:
2-amino-1-benzothiophene-3-carbonitrile
InChI:
InChI=1S/C9H6N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4H,11H2
InChI Key:
WNXWDETZPAYBPB-UHFFFAOYSA-N
SMILES:
N#Cc1c(N)sc2c1cccc2
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.025g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.221g/mol
Monoisotopic Mass:
174.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| 2-[(1Z)-(9-Ethyl-9H-carbazol-3-yl)methyl-eneamino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile-benzene (2/1). | Acta crystallographica. Section E, Structure reports online 20100501 |
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