4-(3-Nitrophenyl)-3,5-thiomorpholinedione
Basic information
- CAS
374679-97-7- Standard SMILES
O=C1CSCC(=O)N1c1cccc([N+](=O)[O-])c1- InChIKey
NVSFWMXQKRIQFA-UHFFFAOYSA-N- Molecular formula
- C10H8N2O4S
- Average molar mass
- 252.25 g/mol
- Monoisotopic mass
- 252.02047791
Names & identifiers
- Preferred name
- 4-(3-Nitrophenyl)-3,5-thiomorpholinedione
- IUPAC
- 4-(3-nitrophenyl)thiomorpholine-3,5-dione
- English name
- 4-(3-Nitrophenyl)-3,5-thiomorpholinedione
- Molecular formula
- C10H8N2O4S
- Molecular weight
- 252.25
Names & synonyms
AKOS0244038464-(3-nitrophenyl)-3,5-thiomorpholinedione3,5-Thiomorpholinedione, 4-(3-nitrophenyl)-
Database identifiers
- CAS
374679-97-7- PubChem CID
- 3501787
- EC Number
- 119-646-0
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Boiling point
- 563.062 · 563.062±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.519 · 1.519±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -3.022 · -3.022±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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