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Home > Imidazoles > 88854-34-6
88854-34-6 | 1H-Imidazole, 1-[[2-(2-cyanoethyl)cyclohexyl]thioxomethyl]-
CAS No: 88854-34-6 Catalog No: AG008AOM MDL No:
Product Description
Catalog Number:
AG008AOM
Chemical Name:
1H-Imidazole, 1-[[2-(2-cyanoethyl)cyclohexyl]thioxomethyl]-
CAS Number:
88854-34-6
Molecular Formula:
C13H17N3S
Molecular Weight:
247.3592
IUPAC Name:
3-[2-(imidazole-1-carbothioyl)cyclohexyl]propanenitrile
InChI:
InChI=1S/C13H17N3S/c14-7-3-5-11-4-1-2-6-12(11)13(17)16-9-8-15-10-16/h8-12H,1-6H2
InChI Key:
WKGWPXUGYYJCQM-UHFFFAOYSA-N
SMILES:
N#CCCC1CCCCC1C(=S)n1cncc1
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.114g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.36g/mol
Monoisotopic Mass:
247.114g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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