Common name
(3-chlorophenyl) thiocyanate
IUPAC name
(3-chlorophenyl) thiocyanate
SMILES
c1c(cc(cc1)SC#N)Cl
Common name
(3-chlorophenyl) thiocyanate
IUPAC name
(3-chlorophenyl) thiocyanate
SMILES
c1c(cc(cc1)SC#N)Cl
INCHI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)10-5-9/h1-4H
FORMULA
C7H4ClNS
Common name
(3-chlorophenyl) thiocyanate
IUPAC name
(3-chlorophenyl) thiocyanate
Molecular weight
169.631
clogP
2.539
clogS
-2.598
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
49.09
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02886 | rhodethanil |
|
Herbicide | Herbicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c45_ligand_1_6.mol2 | 3c45 | 0.666667 | -6.19 | S(=O)(=O)(C)c1cccc(c1)Cl | 11 |
| 1utr_ligand_1_1.mol2 | 1utr | 0.622222 | -6.80 | c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C | 12 |
| 1utr_ligand_1_2.mol2 | 1utr | 0.622222 | -6.79 | c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C | 12 |
| 3ips_ligand_1_1.mol2 | 3ips | 0.6 | -6.84 | Sc1c(cccc1)Cl | 8 |
| 3f5p_ligand_1_8.mol2 | 3f5p | 0.6 | -6.62 | Sc1ccccc1Cl | 8 |
| 2q8g_ligand_2_7.mol2 | 2q8g | 0.595745 | -7.08 | c1ccc(cc1Cl)S(=O)(=O)c1ccccc1 | 16 |
| 2bvr_ligand_1_0.mol2 | 2bvr | 0.555556 | -6.77 | c1(ccc(cc1)S)Cl | 8 |
130 ,
14
