2H-1,2-Benzothiazin-3(4H)-one, 2-propyl-, 1,1-dioxide
Basic information
- CAS
31848-15-4- Standard SMILES
CCCN1C(=O)Cc2ccccc2S1(=O)=O- InChIKey
TYIYSVLVQMZJDR-UHFFFAOYSA-N- Molecular formula
- C11H13NO3S
- Average molar mass
- 239.29 g/mol
- Monoisotopic mass
- 239.06161445
Names & identifiers
- Preferred name
- 2H-1,2-Benzothiazin-3(4H)-one, 2-propyl-, 1,1-dioxide
- IUPAC
- 1,1-dioxo-2-propyl-4H-1λ6,2-benzothiazin-3-one
- English name
- 3,4-Dihydro-3-oxo-2-propyl-2H-1,2-benzothiazine 1,1-dioxide
- Molecular formula
- C11H13NO3S
- Molecular weight
- 239.29
Names & synonyms
2H-1,2-BENZOTHIAZIN-3(4H)-ONE, 2-PROPYL-, 1,1-DIOXIDE31848-15-4BRN 07498892-Propyl-2H-1,2-benzothiazin-3(4H)-one 1,1-dioxideDTXSID70185712RefChem:267669DTXCID101082032-Propyl-1lambda~6~,2-benzothiazine-1,1,3(2H,4H)-trione3,4-Dihydro-3-oxo-2-propyl-2H-1,2-benzothiazine 1,1-dioxide
Database identifiers
- CAS
31848-15-4- PubChem CID
- 35954
- DTXSID
DTXSID70185712
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Boiling point
- 391.8 · 391.8±45.0 °C(Predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- -13.29 · -13.29±0.20(Predicted)
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Compound notes
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