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13781-53-8 | 3-Thiopheneacetonitrile
CAS No: 13781-53-8 Catalog No: AG0013VN MDL No:MFCD00005471
Product Description
Catalog Number:
AG0013VN
Chemical Name:
3-Thiopheneacetonitrile
CAS Number:
13781-53-8
Molecular Formula:
C6H5NS
Molecular Weight:
123.1756
MDL Number:
MFCD00005471
IUPAC Name:
2-thiophen-3-ylacetonitrile
InChI:
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
InChI Key:
GWZCLMWEJWPFFA-UHFFFAOYSA-N
SMILES:
N#CCc1cscc1
EC Number:
237-433-1
Properties
Complexity:
113
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
123.014g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
123.173g/mol
Monoisotopic Mass:
123.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
| (Z)-3-(1H-Indol-3-yl)-2-(3-thienyl)acrylonitrile and (Z)-3-[1-(4-tert-butylbenzyl)-1H-indol-3-yl]-2-(3-thienyl)acrylonitrile. | Acta crystallographica. Section C, Crystal structure communications 20050201 |
| (Z)-3-(1-Methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile. | Acta crystallographica. Section C, Crystal structure communications 20040301 |
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