Basic information
- CAS
64958-42-5- Standard SMILES
c1ccc2c(c1)SCC1(CS2)CSc2ccccc2SC1- InChIKey
YRSAXQCHYLGEKD-UHFFFAOYSA-N- Molecular formula
- C17H16S4
- Average molar mass
- 348.6 g/mol
- Monoisotopic mass
- 348.0134852
Names & identifiers
- Preferred name
- 2H,2'H,4H,4'H-3,3'-Spirobi[[1,5]benzodithiepine]
- IUPAC
- 3,3'-spirobi[2,4-dihydro-1,5-benzodithiepine]
Names & synonyms
64958-42-52H,2'H,4H,4'H-3,3'-Spirobi[[1,5]benzodithiepine]DTXSID20494841
Database identifiers
- CAS
64958-42-5- PubChem CID
- 12371412
- DTXSID
DTXSID20494841
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 289
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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