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113579-36-5 | 2,4-Pentanedione, 3-[3-(2-thienyl)-2-propen-1-ylidene]-
CAS No: 113579-36-5 Catalog No: AG000923 MDL No:
Product Description
Catalog Number:
AG000923
Chemical Name:
2,4-Pentanedione, 3-[3-(2-thienyl)-2-propen-1-ylidene]-
CAS Number:
113579-36-5
Molecular Formula:
C12H12O2S
Molecular Weight:
220.2875
IUPAC Name:
3-(3-thiophen-2-ylprop-2-enylidene)pentane-2,4-dione
InChI:
InChI=1S/C12H12O2S/c1-9(13)12(10(2)14)7-3-5-11-6-4-8-15-11/h3-8H,1-2H3
InChI Key:
WUSRGWXVTNQJGO-UHFFFAOYSA-N
SMILES:
CC(=O)C(=CC=Cc1cccs1)C(=O)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.286g/mol
Monoisotopic Mass:
220.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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