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87388-37-2 | 1H-Pyrrole-3-carbonitrile, 4-[2-(butylsulfonyl)phenyl]-
CAS No: 87388-37-2 Catalog No: AG004NTG MDL No:
Product Description
Catalog Number:
AG004NTG
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-(butylsulfonyl)phenyl]-
CAS Number:
87388-37-2
Molecular Formula:
C15H16N2O2S
Molecular Weight:
288.3647
IUPAC Name:
4-(2-butylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C15H16N2O2S/c1-2-3-8-20(18,19)15-7-5-4-6-13(15)14-11-17-10-12(14)9-16/h4-7,10-11,17H,2-3,8H2,1H3
InChI Key:
YQBILMRXKIHUER-UHFFFAOYSA-N
SMILES:
CCCCS(=O)(=O)c1ccccc1c1c[nH]cc1C#N
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.093g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.365g/mol
Monoisotopic Mass:
288.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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