IUPAC name
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
SMILES
CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C1=C(C2CCC(C2)C1=O)Sc1ccccc1
Compound class
Herbicide
Therapeutic area
Herbicide
Common name
benzobicyclon
IUPAC name
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
SMILES
CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C1=C(C2CCC(C2)C1=O)Sc1ccccc1
INCHI
InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
FORMULA
C22H19ClO4S2
Common name
benzobicyclon
IUPAC name
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
Molecular weight
446.967
clogP
4.870
clogS
-6.185
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
93.58
Number of Rings
4
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00395 | benzenethiol |
|
c1(ccccc1)S | 0.0031 |
| FDBF03730 | 1-chloro-3-methylsulfonyl-benzene |
|
Clc1cccc(c1)S(=O)(=O)C | 0.0024 |
| FDBF05745 | (1R,5S)-4-oxobicyclo[3.2.1]oct-2-ene-3-carbaldehyde |
|
C(=O)C1=C[C@@H]2CC[C@H](C1=O)C2 | 0.0003 |
6 ,
1
