Basic information
- Standard SMILES
CC(c1ccc(CCCCBr)cc1)C1SCCCS1- InChIKey
LGODCEKFHGOQAS-UHFFFAOYSA-N- Molecular formula
- C16H23BrS2
- Average molar mass
- 359.4 g/mol
- Monoisotopic mass
- 358.04246
Names & identifiers
- Preferred name
- 4-(4-Bromobutyl)-1-(1,3-dithian-2-yl)ethylbenzene
- IUPAC
- 2-[1-[4-(4-bromobutyl)phenyl]ethyl]-1,3-dithiane
Names & synonyms
4-(4-bromobutyl)-1-(1,3-dithian-2-yl)ethylbenzene4-(4-bromobutyl]-1-[1,3-dithian-2-yl)ethylbenzeneSCHEMBL1544872LGODCEKFHGOQAS-UHFFFAOYSA-N4-(4-brornobutyl)-1-(1,3-dithian-2-yl)ethylbenzene
Database identifiers
- PubChem CID
- 21960129
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 233
Related reactions
75 records
Compound notes
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