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1215-43-6 | 1-Propanone, 1,3-diphenyl-3-thioxo-
CAS No: 1215-43-6 Catalog No: AG001531 MDL No:
Product Description
Catalog Number:
AG001531
Chemical Name:
1-Propanone, 1,3-diphenyl-3-thioxo-
CAS Number:
1215-43-6
Molecular Formula:
C15H12OS
Molecular Weight:
240.3202
IUPAC Name:
1,3-diphenyl-3-sulfanylidenepropan-1-one
InChI:
InChI=1S/C15H12OS/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
InChI Key:
CELMQLYNQRJGQX-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CC(=S)c1ccccc1
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.061g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.32g/mol
Monoisotopic Mass:
240.061g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
49.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics. | Journal of computational chemistry 20090601 |
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