Common name
2-ethylsulfonylacetonitrile
IUPAC name
2-ethylsulfonylacetonitrile
SMILES
CCS(=O)(=O)CC#N
Common name
2-ethylsulfonylacetonitrile
IUPAC name
2-ethylsulfonylacetonitrile
SMILES
CCS(=O)(=O)CC#N
INCHI
InChI=1S/C4H7NO2S/c1-2-8(6,7)4-3-5/h2,4H2,1H3
FORMULA
C4H7NO2S
Common name
2-ethylsulfonylacetonitrile
IUPAC name
2-ethylsulfonylacetonitrile
Molecular weight
133.169
clogP
-0.143
clogS
-1.054
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
57.93
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02333 | fluhexafon |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2hiz_ligand_4_1506.mol2 | 2hiz | 0.647059 | -5.64 | CCS(=O)(=O)CC | 7 |
| 2hm1_ligand_4_12.mol2 | 2hm1 | 0.647059 | -5.61 | CCS(=O)(=O)CC | 7 |
| 2hiz_ligand_4_946.mol2 | 2hiz | 0.647059 | -5.56 | CCS(=O)(=O)CC | 7 |
| 4oba_ligand_3_52.mol2 | 4oba | 0.611111 | -6.03 | CCS(=O)(=O)C(C)(C)C | 9 |
| 3d91_ligand_3_0.mol2 | 3d91 | 0.611111 | -6.01 | CCS(=O)(=O)C(C)(C)C | 9 |
| 4oas_ligand_3_53.mol2 | 4oas | 0.611111 | -6.00 | S(=O)(=O)(CC)C(C)(C)C | 9 |
| 4occ_ligand_3_50.mol2 | 4occ | 0.611111 | -6.00 | C(S(=O)(=O)C(C)(C)C)C | 9 |
| 4wt2_ligand_3_155.mol2 | 4wt2 | 0.611111 | -5.94 | CCS(=O)(=O)C(C)(C)C | 9 |
| 1fmb_ligand_3_9.mol2 | 1fmb | 0.611111 | -5.93 | S(=O)(=O)(CC)C(C)(C)C | 9 |
| 4ode_ligand_3_100.mol2 | 4ode | 0.611111 | -5.91 | S(=O)(=O)(C(C)(C)C)CC | 9 |
113 ,
12
