IUPAC name
3a,4,7,7a-tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione
SMILES
C1=CCC2C(C1)C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
captafol
IUPAC name
3a,4,7,7a-tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione
SMILES
C1=CCC2C(C1)C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl
INCHI
InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2
FORMULA
C10H9Cl4NO2S
Common name
captafol
IUPAC name
3a,4,7,7a-tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione
Molecular weight
349.061
clogP
2.678
clogS
-2.916
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
62.68
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00971 | dichloromethane |
|
ClCCl | 0.0045 |
| FDBF06835 | dichloromethanethiol |
|
SC(Cl)Cl | 0.0003 |
| FDBF06836 | 1,1,2,2-tetrachloroethane |
|
C(Cl)(Cl)C(Cl)Cl | 0.0003 |
| FDBF06837 | (3aS,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione |
|
C1=CC[C@H]2[C@H](C1)C(=O)NC2=O | 0.0007 |
4 ,
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