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113561-03-8 | 1,3-Cyclohexanedione, 2-(1-aminobutylidene)-5-[2-(ethylthio)propyl]-
CAS No: 113561-03-8 Catalog No: AG0008ZS MDL No:
Product Description
Catalog Number:
AG0008ZS
Chemical Name:
1,3-Cyclohexanedione, 2-(1-aminobutylidene)-5-[2-(ethylthio)propyl]-
CAS Number:
113561-03-8
Molecular Formula:
C15H25NO2S
Molecular Weight:
283.4295
IUPAC Name:
2-butanimidoyl-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
InChI:
InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3
InChI Key:
HITMLPXCKXYULH-UHFFFAOYSA-N
SMILES:
CCSC(CC1CC(=O)C(=C(CCC)N)C(=O)C1)C
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.161g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.43g/mol
Monoisotopic Mass:
283.161g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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