Basic information
- CAS
89533-72-2- Standard SMILES
O=CC1CCCSC1=O- InChIKey
RLZJUONVRNTXTE-UHFFFAOYSA-N- Molecular formula
- C6H8O2S
- Average molar mass
- 144.19 g/mol
Names & identifiers
- Preferred name
- 2-Oxothiane-3-carbaldehyde
- IUPAC
- 2-oxothiane-3-carbaldehyde
- English name
- Malonaldehydic acid, (3-mercaptopropyl)-, delta-(thio lactone) (7CI)
- Molecular formula
- C6H8O2S
- Molecular weight
- 144.19
Names & synonyms
SCHEMBL216481322-oxo-tetrahydro-thiopyran-3-carbaldehyde2H-Thiopyran-3-carboxaldehyde, tetrahydro-2-oxo-Malonaldehydic acid, (3-mercaptopropyl)-, delta-(thio lactone) (7CI)
Database identifiers
- CAS
89533-72-2
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 60 · 60-62 °C
- Boiling point
- 289.7 · 289.7±33.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- pka
- 7.22 · 7.22±0.20(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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