Basic information
- CAS
31846-49-8- Standard SMILES
C#CCN1C(=O)c2ccccc2CS1(=O)=O- InChIKey
PCUVRILJYXQWBX-UHFFFAOYSA-N- Molecular formula
- C11H9NO3S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.03031432
Names & identifiers
- Preferred name
- 1H-2,3-Benzothiazin-4(3H)-one, 3-(2-propynyl)-, 2,2-dioxide
- IUPAC
- 2,2-dioxo-3-prop-2-ynyl-1H-2λ6,3-benzothiazin-4-one
- English name
- 3,4-Dihydro-4-oxo-3-(2-propynyl)-1H-2,3-benzothiazine 2,2-dioxide
- Molecular formula
- C11H9NO3S
- Molecular weight
- 235.26
Names & synonyms
31846-49-8BRN 06575221H-2,3-BENZOTHIAZIN-4(3H)-ONE, 3-(2-PROPYNYL)-, 2,2-DIOXIDE3-Propargyl-1H-2,3-benzothiazin-4(3H)-one 2,2-dioxideDTXSID80185708RefChem:237255DTXCID801081993-(Prop-2-yn-1-yl)-2lambda~6~,3-benzothiazine-2,2,4(1H,3H)-trione1H-2,3-Benzothiazin-4(3H)-one, 3-(2-propyn-1-yl)-, 2,2-dioxide3,4-Dihydro-4-oxo-3-(2-propynyl)-1H-2,3-benzothiazine 2,2-dioxide
Database identifiers
- CAS
31846-49-8- PubChem CID
- 35946
- DTXSID
DTXSID80185708
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 440
Physicochemical properties
- Boiling point
- 413.4 · 413.4±55.0 °C(Predicted)
- Density
- 1.398 · 1.398±0.06 g/cm3(Predicted)
- pka
- -15.87 · -15.87±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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