Home Nitriles 3-oxo-2-phenyl-3-(thiophen-3-yl)propanenitrile

3-oxo-2-phenyl-3-(thiophen-3-yl)propanenitrile

CAS No.:
1094395-94-4
Catalog Number:
AG01C5D8
Molecular Formula:
C13H9NOS
Molecular Weight:
227.2817
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Product Description
Catalog Number:
AG01C5D8
Chemical Name:
3-oxo-2-phenyl-3-(thiophen-3-yl)propanenitrile
CAS Number:
1094395-94-4
Molecular Formula:
C13H9NOS
Molecular Weight:
227.2817
MDL Number:
MFCD11208552
IUPAC Name:
3-oxo-2-phenyl-3-thiophen-3-ylpropanenitrile
InChI:
InChI=1S/C13H9NOS/c14-8-12(10-4-2-1-3-5-10)13(15)11-6-7-16-9-11/h1-7,9,12H
InChI Key:
OGBQTTVGAYEJQA-UHFFFAOYSA-N
SMILES:
N#CC(C(=O)c1cscc1)c1ccccc1
Properties
Complexity:
300  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.04g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.281g/mol
Monoisotopic Mass:
227.04g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
69.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Properties