3-Octylthio-1,1,1-trifluoro-2-propanone
Basic information
- CAS
89820-00-8- Standard SMILES
CCCCCCCCSCC(=O)C(F)(F)F- InChIKey
WMQHRXUKAYSPPK-UHFFFAOYSA-N- Molecular formula
- C11H19F3OS
- Average molar mass
- 256.33 g/mol
- Monoisotopic mass
- 256.11087089
Overview
a pesticide synergist; inhibits juvenile hormone esterase
Names & identifiers
- Preferred name
- 3-Octylthio-1,1,1-trifluoro-2-propanone
- IUPAC
- 1,1,1-trifluoro-3-octylsulfanylpropan-2-one
- English name
- 3-octylthio-1,1,1-trifluoro-2-propanone
- Molecular formula
- C11H19F3OS
- Molecular weight
- 256.33
Names & synonyms
89820-00-83-Octylthio-1,1,1-trifluoro-2-propanone3-Otfp1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE7OYG5MD7P91,1,1-trifluoro-3-(octylsulfanyl)propan-2-one2-Propanone, 1,1,1-trifluoro-3-(octylthio)-3-Octylthio-1,1,1-trifluoropropan-2-oneDTXSID40237914RefChem:504574DTXCID901604052-Propanone,1,1,1-trifluoro-3-(octylthio)-
Show more names
OTFP1,1,1-Trifluoro-4-thiadodecane-2-one1,1,1-Trifluoro-3-(octylthio)-2-propanone
1,1,1-trifluoro-3-octylsulfanylpropan-2-one1,1,1-trifluoro-3-(octylthio)propan-2-oneCHEMBL89506UNII-7OYG5MD7P9SCHEMBL4224604BDBM50371970DB08612PD004280
Database identifiers
- CAS
89820-00-8- PubChem CID
- 146089
- DTXSID
DTXSID40237914- ChEMBL
CHEMBL89506- UNII
- 7OYG5MD7P9
- Nikkaji
- J265.192K
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 262.8 · 262.8±40.0 °C(Predicted)
- Density
- 1.078 · 1.078±0.06 g/cm3(Predicted)
- FDA UNII
- 7 OYG5MD7P9 · 7OYG5MD7P9
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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