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2,2-THENIL

CAS No.:
7333-07-5
Catalog Number:
AG003FCM
Molecular Formula:
C10H6O2S2
Molecular Weight:
222.2834
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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
Properties