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116688-64-3 | 3-Buten-2-one, 1-(1,3-dithiolan-2-ylidene)-4-phenyl-
CAS No: 116688-64-3 Catalog No: AG000CZQ MDL No:
Product Description
Catalog Number:
AG000CZQ
Chemical Name:
3-Buten-2-one, 1-(1,3-dithiolan-2-ylidene)-4-phenyl-
CAS Number:
116688-64-3
Molecular Formula:
C13H12OS2
Molecular Weight:
248.3638
IUPAC Name:
1-(1,3-dithiolan-2-ylidene)-4-phenylbut-3-en-2-one
InChI:
InChI=1S/C13H12OS2/c14-12(10-13-15-8-9-16-13)7-6-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChI Key:
LXRJSVYYIHKOIA-UHFFFAOYSA-N
SMILES:
O=C(C=C1SCCS1)C=Cc1ccccc1
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.033g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.358g/mol
Monoisotopic Mass:
248.033g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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