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114480-25-0 | 1,3-Cyclohexanedione, 2-(1-aminobutylidene)-5-[2-(ethylsulfinyl)propyl]-
CAS No: 114480-25-0 Catalog No: AG000EHX MDL No:
Product Description
Catalog Number:
AG000EHX
Chemical Name:
1,3-Cyclohexanedione, 2-(1-aminobutylidene)-5-[2-(ethylsulfinyl)propyl]-
CAS Number:
114480-25-0
Molecular Formula:
C15H25NO3S
Molecular Weight:
299.4289
IUPAC Name:
2-butanimidoyl-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
InChI:
InChI=1S/C15H25NO3S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)20(19)5-2/h10-11,16-17H,4-9H2,1-3H3
InChI Key:
JEPGGQLUYLRXCM-UHFFFAOYSA-N
SMILES:
CCCC(=C1C(=O)CC(CC1=O)CC(S(=O)CC)C)N
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.156g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
299.429g/mol
Monoisotopic Mass:
299.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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