Basic information
- Standard SMILES
CCOC(=O)C(O)=CC=C(SCc1ccccc1)C(=O)OCC- InChIKey
BPWXUGSFTGIXBQ-UHFFFAOYSA-N- Molecular formula
- C17H20O5S
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.10314491
Names & identifiers
- Preferred name
- Diethyl 5-benzylthio-2-hydroxy-2,4-hexadienedioate
- IUPAC
- diethyl 2-benzylsulfanyl-5-hydroxyhexa-2,4-dienedioate
Names & synonyms
SCHEMBL10418745BPWXUGSFTGIXBQ-UHFFFAOYSA-Ndiethyl 5-benzylthio-2-hydroxy-2,4-hexadienedioate
Database identifiers
- PubChem CID
- 54729633
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 450
Related reactions
3 records
Compound notes
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