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27761-02-0 | Ethanone, 2-hydroxy-1,2-di-2-thienyl-
CAS No: 27761-02-0 Catalog No: AG002UOT MDL No:MFCD00022505
Product Description
Catalog Number:
AG002UOT
Chemical Name:
Ethanone, 2-hydroxy-1,2-di-2-thienyl-
CAS Number:
27761-02-0
Molecular Formula:
C10H8O2S2
Molecular Weight:
224.2993
MDL Number:
MFCD00022505
IUPAC Name:
2-hydroxy-1,2-dithiophen-2-ylethanone
InChI:
InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
InChI Key:
OGWZIOZTPNLTCR-UHFFFAOYSA-N
SMILES:
O=C(C(c1cccs1)O)c1cccs1
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.997g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.292g/mol
Monoisotopic Mass:
223.997g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Inhibition of carboxylesterases by benzil (diphenylethane-1,2-dione) and heterocyclic analogues is dependent upon the aromaticity of the ring and the flexibility of the dione moiety. | Journal of medicinal chemistry 20050825 |
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