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159159-41-8 | Thiophenone
CAS No: 159159-41-8 Catalog No: AG001QJ8 MDL No:
Product Description
Catalog Number:
AG001QJ8
Chemical Name:
Thiophenone
CAS Number:
159159-41-8
Molecular Formula:
C4H4OS
Molecular Weight:
100.1390
IUPAC Name:
thiophene 1-oxide
InChI:
InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H
InChI Key:
LWRYDHOHXNQTSK-UHFFFAOYSA-N
SMILES:
O=s1cccc1
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
99.998g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
100.135g/mol
Monoisotopic Mass:
99.998g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
| Title | Journal |
|---|---|
| Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2 bridge: semi-empirical and DFT study. | Journal of molecular modeling 20120601 |
| Differential oxidation of two thiophene-containing regioisomers to reactive metabolites by cytochrome P450 2C9. | Chemical research in toxicology 20120416 |
| A new acyclic thiophene sesterterpene from the Sikao Bay sponge, Xestospongia sp. | Journal of Asian natural products research 20110901 |
| Cytochrome P450 oxidation of the thiophene-containing anticancer drug 3-[(quinolin-4-ylmethyl)-amino]-thiophene-2-carboxylic acid (4-trifluoromethoxy-phenyl)-amide to an electrophilic intermediate. | Chemical research in toxicology 20080801 |
| First evidence that cytochrome P450 may catalyze both S-oxidation and epoxidation of thiophene derivatives. | Biochemical and biophysical research communications 20051209 |
| Dioxygenase-catalysed oxidation of monosubstituted thiophenes: sulfoxidation versus dihydrodiol formation. | Organic & biomolecular chemistry 20030321 |
| Mechanism of the aromatic hydroxylation of thiophene by acid-catalyzed peracid oxidation. | The Journal of organic chemistry 20021018 |
| Ticlopidine as a selective mechanism-based inhibitor of human cytochrome P450 2C19. | Biochemistry 20011009 |
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