Basic information
- CAS
85053-10-7- Standard SMILES
O=C1c2ccccc2C(=O)N1CCCSc1ccccc1- InChIKey
BYUIXCDIRNBWLK-UHFFFAOYSA-N- Molecular formula
- C17H15NO2S
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.08234972
Names & identifiers
- Preferred name
- 2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
- IUPAC
- 2-(3-phenylsulfanylpropyl)isoindole-1,3-dione
Names & synonyms
NSC10102385053-10-72-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dioneNSC-1010232-[3-(phenylthio)propyl]-1H-isoindole-1,3(2H)-dioneNCIStruc1_000931NCIStruc2_000743CHEMBL1593889SCHEMBL10458108DTXSID20295294BYUIXCDIRNBWLK-UHFFFAOYSA-NCCG-36267
Show more names
NCGC00014054NCI101023NCGC00014054-02NCGC00097163-01NCI60_0000302-[3-(Phenylthio)propyl]-1H-isoindole-1,3-(2H)dione2-[3-(phenylsulfanyl)propyl]-1H-isoindole-1,3(2H)-dione
Database identifiers
- CAS
85053-10-7- PubChem CID
- 265185
- DTXSID
DTXSID20295294- ChEMBL
CHEMBL1593889- Nikkaji
- J1.244.923B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 368
Related reactions
4 records
Compound notes
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