Basic information
- Standard SMILES
CC(C)CCOC1Sc2ccccc2S1- InChIKey
BAAKQYVLPCAXGF-UHFFFAOYSA-N- Molecular formula
- C12H16OS2
- Average molar mass
- 240.4 g/mol
Names & identifiers
- Preferred name
- 1,3-Dithiaindane, 2-(3-methylbutyl)oxy-
- IUPAC
- 2-(3-methylbutoxy)-1,3-benzodithiole
Names & synonyms
SCHEMBL95945942-isopentyloxy-1,3-benzodithiol2-(Isopentyloxy)-1,3-benzodithiole #1,3-Dithiaindane, 2-(3-methylbutyl)oxy-
Database identifiers
- PubChem CID
- 592641
- Nikkaji
- J1.932.846E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 59.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 182
Related reactions
2 records
Compound notes
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