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7333-07-5 | 2,2-THENIL
CAS No: 7333-07-5 Catalog No: AG003FCM MDL No:MFCD00173678
Product Description
Catalog Number:
AG003FCM
Chemical Name:
2,2-THENIL
CAS Number:
7333-07-5
Molecular Formula:
C10H6O2S2
Molecular Weight:
222.2834
MDL Number:
MFCD00173678
IUPAC Name:
1,2-dithiophen-2-ylethane-1,2-dione
InChI:
InChI=1S/C10H6O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
InChI Key:
UNWKVSDABPCZMK-UHFFFAOYSA-N
SMILES:
O=C(C(=O)c1cccs1)c1cccs1
NSC Number:
121393
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.981g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.276g/mol
Monoisotopic Mass:
221.981g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis. | Bioorganic & medicinal chemistry 20090101 |
| Two-dimensional electronic spectra of symmetric dimers: Intermolecular coupling and conformational states. | The Journal of chemical physics 20060328 |
| 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 |
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
| A facile synthesis of 2-aryl-4,5-di(2-thienyl)imidazoles under microwave irradiation and their antimicrobial activities. | Bollettino chimico farmaceutico 20020101 |
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