Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate
Basic information
- CAS
50780-72-8- Standard SMILES
CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)=C1SCCS1- InChIKey
WKIPEGXLMCTGKP-UHFFFAOYSA-N- Molecular formula
- C14H22O4S2
- Average molar mass
- 318.5 g/mol
- Monoisotopic mass
- 318.09595153
Names & identifiers
- Preferred name
- Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate
- IUPAC
- ditert-butyl 2-(1,3-dithiolan-2-ylidene)propanedioate
Names & synonyms
50780-72-8Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1,1-dimethylethyl) esterBis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioateDTXSID40198814Di-tert-butyl (1,3-dithiolan-2-ylidene)propanedioate
Database identifiers
- CAS
50780-72-8- PubChem CID
- 94537
- DTXSID
DTXSID40198814- Nikkaji
- J1.566.214J
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 389
Experimental & physicochemical properties
LogP4.01
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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