2-tert-Butyl-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-one
Basic information
- CAS
17796-75-7- Standard SMILES
CC(C)(C)N1C(=O)c2ccccc2C1=S- InChIKey
YEDLHQPLCQKBGW-UHFFFAOYSA-N- Molecular formula
- C12H13NOS
- Average molar mass
- 219.3 g/mol
- Monoisotopic mass
- 219.07178521
Names & identifiers
- Preferred name
- 2-tert-Butyl-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-one
- IUPAC
- 2-tert-butyl-3-sulfanylideneisoindol-1-one
- English name
- 2-(tert-butylthio)isoindoline-1,3-dione
- Molecular formula
- C12H13NO2S
- Molecular weight
- 235.3
Names & synonyms
2-tert-Butyl-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-oneDTXSID60546136RefChem:267123DTXCID6049692017796-75-72-TERT-BUTYL-3-SULFANYLIDENEISOINDOL-1-ONESCHEMBL22401901YEDLHQPLCQKBGW-UHFFFAOYSA-NN-tert-Butylthiophthalimide2-(tert-butylthio)isoindoline-1,3-dione1H-Isoindole-1,3(2H)-dione, 2-[(1,1-dimethylethyl)thio]-2-(tert-butylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
Database identifiers
- CAS
17796-75-7- PubChem CID
- 13664299
- DTXSID
DTXSID60546136- Nikkaji
- J1.620.570B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 52.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 129 · 129-130 °C(Solv: hexane (110-54-3))
- Boiling point
- 362.3 · 362.3±25.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -2.86 · -2.86±0.20(Predicted)
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Compound notes
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