1,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-propyl-, 1,1-dioxide
Basic information
- CAS
46781-71-9- Standard SMILES
CCCC1=NCc2ccccc2S(=O)(=O)N1C- InChIKey
KKWMSALXWNGZPU-UHFFFAOYSA-N- Molecular formula
- C12H16N2O2S
- Average molar mass
- 252.33 g/mol
- Monoisotopic mass
- 252.09324893
Names & identifiers
- Preferred name
- 1,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-propyl-, 1,1-dioxide
- IUPAC
- 2-methyl-3-propyl-5H-1λ6,2,4-benzothiadiazepine 1,1-dioxide
- English name
- 2,5-Dihydro-2-methyl-3-propyl-1,2,4-benzothiadiazepine 1,1-dioxide
- Molecular formula
- C12H16N2O2S
- Molecular weight
- 252.33
Names & synonyms
BRN 099382046781-71-91,2,4-Benzothiadiazepine, 2,5-dihydro-2-methyl-3-propyl-, 1,1-dioxideDTXSID601969382,5-Dihydro-2-methyl-3-propyl-1,2,4-benzothiadiazepine 1,1-dioxideRefChem:214885DTXCID001194292-Methyl-3-propyl-2,5-dihydro-1H-1lambda~6~,2,4-benzothiadiazepine-1,1-dione2-methyl-3-propyl-2,5-dihydro-benzo[f][1,2,4]thiadiazepine 1,1-dioxide
Database identifiers
- CAS
46781-71-9- PubChem CID
- 206253
- DTXSID
DTXSID60196938
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Boiling point
- 396.3 · 396.3±45.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -0.23 · -0.23±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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