2H-Pyrrolo[3,4-e][1,2]benzisothiazole, 1,3a,4,5,6,7,8,8b-octahydro-7-methyl-, 3,3-dioxide, (3aR,8bR)-rel-
Basic information
- CAS
1310381-39-5- Standard SMILES
CN1CC2=C(C1)[C@@H]1CNS(=O)(=O)[C@@H]1CC2- InChIKey
LINAPTLJLSOAKJ-WCBMZHEXSA-N- Molecular formula
- C10H16N2O2S
- Average molar mass
- 228.31 g/mol
- Monoisotopic mass
- 228.09324893
Names & identifiers
- Preferred name
- 2H-Pyrrolo[3,4-e][1,2]benzisothiazole, 1,3a,4,5,6,7,8,8b-octahydro-7-methyl-, 3,3-dioxide, (3aR,8bR)-rel-
- IUPAC
- (3aR,8bR)-7-methyl-1,2,3a,4,5,6,8,8b-octahydropyrrolo[3,4-e][1,2]benzothiazole 3,3-dioxide
Names & synonyms
DTXSID4011107111310381-39-52H-Pyrrolo[3,4-e][1,2]benzisothiazole, 1,3a,4,5,6,7,8,8b-octahydro-7-methyl-, 3,3-dioxide, (3aR,8bR)-rel-
Database identifiers
- CAS
1310381-39-5- PubChem CID
- 165367644
- DTXSID
DTXSID401110711
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 57.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 421
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Compound notes
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