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87388-27-0 | 1H-Pyrrole-3-carbonitrile, 4-[2-(methylthio)phenyl]-
CAS No: 87388-27-0 Catalog No: AG004GUO MDL No:
Product Description
Catalog Number:
AG004GUO
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-(methylthio)phenyl]-
CAS Number:
87388-27-0
Molecular Formula:
C12H10N2S
Molecular Weight:
214.2862
IUPAC Name:
4-(2-methylsulfanylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C12H10N2S/c1-15-12-5-3-2-4-10(12)11-8-14-7-9(11)6-13/h2-5,7-8,14H,1H3
InChI Key:
YOWYGKOYCQHAFL-UHFFFAOYSA-N
SMILES:
CSc1ccccc1c1c[nH]cc1C#N
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.286g/mol
Monoisotopic Mass:
214.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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