Basic information
- Standard SMILES
CC1SC(C)N2CCCC2S1- InChIKey
OJEOXDLLIADRBL-UHFFFAOYSA-N- Molecular formula
- C8H15NS2
- Average molar mass
- 189.3 g/mol
- Monoisotopic mass
- 189.06459183
Names & identifiers
- Preferred name
- 4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2alpha,4alpha,8abeta)-
- IUPAC
- 2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
Names & synonyms
4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-RefChem:5273964H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2alpha,4alpha,8abeta)-Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazineSCHEMBL10513129NS00124071Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine2,4-dimethyltetrahydropyrrolo[2.1-d]-[1,3,5]-dithiazine
Database identifiers
- CAS
116505-60-3- PubChem CID
- 529068
- Nikkaji
- J583.542I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
Solubilityvery slightly
Boiling Point235.00 °C. @ 760.00 mm Hg
Melting Point130.00 °C. @ 760.00 mm Hg
Kovats Retention Index
1462；1462
1990
Safety & regulation
Hazard information
Regulatory Information4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-: Does not have an individual approval but may be used under an appropriate group standard
Regulatory information
Regulatory Information4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Related reactions
1 records
Linked notes
Loading…