IUPAC name
2-octyl-3(2H)-isothiazolone
SMILES
CCCCCCCCn1c(=O)ccs1
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
octhilinone
IUPAC name
2-octyl-3(2H)-isothiazolone
SMILES
CCCCCCCCn1c(=O)ccs1
INCHI
InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
FORMULA
C11H19NOS
Common name
octhilinone
IUPAC name
2-octyl-3(2H)-isothiazolone
Molecular weight
213.340
clogP
3.948
clogS
-3.301
HBond Acceptor
1
HBond Donor
0
Total Polar Surface Area
50.24
Number of Rings
1
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF07353 | 2-methyl-4H-1,2-thiazol-3-one |
|
CN1SC=CC1=O | 0.0003 |
| FDBF07354 | 2-ethyl-4H-1,2-thiazol-3-one |
|
CCN1SC=CC1=O | 0.0003 |
| FDBF07355 | 2-propyl-4H-1,2-thiazol-3-one |
|
CCCN1SC=CC1=O | 0.0003 |
| FDBF07356 | 2-butyl-4H-1,2-thiazol-3-one |
|
CCCCN1SC=CC1=O | 0.0003 |
| FDBF07357 | 4H-1,2-thiazol-3-one |
|
[NH+]1[S]=CCC1=O | 0.0003 |
9 ,
1
