3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine
Basic information
- CAS
29906-21-6- Standard SMILES
c1ccc(C2SCc3ccccc3CS2)cc1- InChIKey
NGZFQBDSDORJJB-UHFFFAOYSA-N- Molecular formula
- C15H14S2
- Average molar mass
- 258.4 g/mol
- Monoisotopic mass
- 258.05369279
Names & identifiers
- Preferred name
- 3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine
- IUPAC
- 3-phenyl-1,5-dihydro-2,4-benzodithiepine
Names & synonyms
29906-21-63-Phenyl-1,5-dihydro-3H-2,4-benzodithiepineDTXSID60531582RefChem:281683DTXCID90482371
Database identifiers
- CAS
29906-21-6- PubChem CID
- 13245142
- DTXSID
DTXSID60531582
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 219
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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