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852619-06-8 | Benzenamine, 2-[(3Z)-6-(2-thienyl)-3-hexene-1,5-diynyl]-
CAS No: 852619-06-8 Catalog No: AG004V0S MDL No:
Product Description
Catalog Number:
AG004V0S
Chemical Name:
Benzenamine, 2-[(3Z)-6-(2-thienyl)-3-hexene-1,5-diynyl]-
CAS Number:
852619-06-8
Molecular Formula:
C16H11NS
Molecular Weight:
249.3302
IUPAC Name:
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)aniline
InChI:
InChI=1S/C16H11NS/c17-16-12-6-5-9-14(16)8-3-1-2-4-10-15-11-7-13-18-15/h1-2,5-7,9,11-13H,17H2
InChI Key:
AGQIHONMKISVDX-UHFFFAOYSA-N
SMILES:
Nc1ccccc1C#C/C=C\C#Cc1cccs1
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.061g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.331g/mol
Monoisotopic Mass:
249.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Cytotoxicities, cell cycle and caspase evaluations of 1,6-diaryl-3(Z)-hexen-1,5-diynes, 2-(6-aryl-3(Z)-hexen-1,5-diynyl)anilines and their derivatives. | Bioorganic & medicinal chemistry 20050516 |
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