Basic information
- CAS
31848-19-8- Standard SMILES
C#CCN1C(=O)Cc2ccccc2S1(=O)=O- InChIKey
CTZKUHWIUDBFRC-UHFFFAOYSA-N- Molecular formula
- C11H9NO3S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.03031432
Names & identifiers
- Preferred name
- 2H-1,2-Benzothiazin-3(4H)-one, 2-(2-propynyl)-, 1,1-dioxide
- IUPAC
- 1,1-dioxo-2-prop-2-ynyl-4H-1λ6,2-benzothiazin-3-one
Names & synonyms
BRN 065685731848-19-82H-1,2-BENZOTHIAZIN-3(4H)-ONE, 2-(2-PROPYNYL)-, 1,1-DIOXIDE2-Propargyl-2H-1,2-benzothiazin-3(4H)-one 1,1-dioxideDTXSID50185715RefChem:267664DTXCID901082062-(Prop-2-yn-1-yl)-1lambda~6~,2-benzothiazine-1,1,3(2H,4H)-trione
Database identifiers
- CAS
31848-19-8- PubChem CID
- 35955
- DTXSID
DTXSID50185715
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…