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117639-11-9 | 2(3H)-Thiophenone,3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-
CAS No: 117639-11-9 Catalog No: AG0077L1 MDL No:
Product Description
Catalog Number:
AG0077L1
Chemical Name:
2(3H)-Thiophenone,3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-
CAS Number:
117639-11-9
Molecular Formula:
C11H16N2OS
Molecular Weight:
224.3225
IUPAC Name:
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
InChI:
InChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
InChI Key:
JEKWFJIPBJGBJT-WPRPVWTQSA-N
SMILES:
CC[C@@H]1C(=O)SC[C@@H]1Cc1cncn1C
UNII:
30IZ8OM3KP
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
224.098g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.322g/mol
Monoisotopic Mass:
224.098g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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