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87388-30-5 | 1H-Pyrrole-3-carbonitrile, 4-[2-(ethylthio)phenyl]-
CAS No: 87388-30-5 Catalog No: AG004GUM MDL No:
Product Description
Catalog Number:
AG004GUM
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-(ethylthio)phenyl]-
CAS Number:
87388-30-5
Molecular Formula:
C13H12N2S
Molecular Weight:
228.3128
IUPAC Name:
4-(2-ethylsulfanylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C13H12N2S/c1-2-16-13-6-4-3-5-11(13)12-9-15-8-10(12)7-14/h3-6,8-9,15H,2H2,1H3
InChI Key:
HLCPHTMHPSOREC-UHFFFAOYSA-N
SMILES:
CCSc1ccccc1c1c[nH]cc1C#N
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.072g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.313g/mol
Monoisotopic Mass:
228.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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