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Basic information
- Standard SMILES
N#CCCSC1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1F- InChIKey
WQPWKMSYLSKEHG-UHFFFAOYSA-N- Molecular formula
- C17H16ClFN2OS
- Average molar mass
- 350.8 g/mol
Names & identifiers
- Preferred name
- 2-(4-Chloro-2-fluorophenyl)-3-(2-cyanoethylthio)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one
- IUPAC
- 3-[[2-(4-chloro-2-fluorophenyl)-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]sulfanyl]propanenitrile
Names & synonyms
SCHEMBL11185920WQPWKMSYLSKEHG-UHFFFAOYSA-N2-(4-Chloro-2-fluorophenyl)-3-(2-cyanoethylthio)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one
Database identifiers
- PubChem CID
- 13257595
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 558
Related reactions
2 records
Compound notes
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