2,3,4,5-Tetrahydro-1-benzothiepin-8-yl methyl ketone
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Basic information
- Standard SMILES
CC(=O)c1ccc2c(c1)SCCCC2- InChIKey
BZMOFSNAKWHDGS-UHFFFAOYSA-N- Molecular formula
- C12H14OS
- Average molar mass
- 206.31 g/mol
- Monoisotopic mass
- 206.07653624
Names & identifiers
- Preferred name
- 2,3,4,5-Tetrahydro-1-benzothiepin-8-yl methyl ketone
- IUPAC
- 1-(2,3,4,5-tetrahydro-1-benzothiepin-8-yl)ethanone
Names & synonyms
SCHEMBL9141376BZMOFSNAKWHDGS-UHFFFAOYSA-N2,3,4,5-tetrahydro-1-benzothiepin-8yl methyl ketone2,3,4,5-tetrahydro-1-benzothiepin-8-yl methyl ketone
Database identifiers
- PubChem CID
- 19935537
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
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Related reactions
5 records
Compound notes
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