IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3S)-3-[(E)-(dihydro-2-oxo-3(2H)-thienylidene)methyl]-2,2-dimethylcyclopropanecarboxylate
SMILES
CC1(C)[C@@H](/C=C/2\CCSC2=O)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
kadethrin
IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3S)-3-[(E)-(dihydro-2-oxo-3(2H)-thienylidene)methyl]-2,2-dimethylcyclopropanecarboxylate
SMILES
CC1(C)[C@@H](/C=C/2\CCSC2=O)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1
INCHI
InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1
FORMULA
C23H24O4S
Common name
kadethrin
IUPAC name
[5-(phenylmethyl)-3-furanyl]methyl (1R,3S)-3-[(E)-(dihydro-2-oxo-3(2H)-thienylidene)methyl]-2,2-dimethylcyclopropanecarboxylate
Molecular weight
396.499
clogP
5.779
clogS
-5.763
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
81.81
Number of Rings
4
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF01001 | furan |
|
o1cccc1 | 0.0079 |
| FDBF01618 | 2-methylfuran |
|
Cc1occc1 | 0.0055 |
| FDBF03267 | methyl (1R)-2,2-dimethylcyclopropanecarboxylate |
|
C1(CC1C(=O)OC)(C)C | 0.0110 |
| FDBF04528 | (1R)-2,2-dimethylcyclopropane-1-carboxylic acid |
|
CC1([C@@H](C1)C(=O)O)C | 0.0141 |
| FDBF04659 | 3-methylfuran |
|
c1(cocc1)C | 0.0024 |
| FDBF04661 | 2,4-dimethylfuran |
|
c1(coc(c1)C)C | 0.0024 |
| FDBF05211 | 3-methylthiophen-2-one |
|
CC1=CC=[S]C1=O | 0.0003 |
9 ,
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