Ethyl 6-(5-chloro-2-thienyl)-5-hydroxy-6-oxohexanoate

HCID 18174715

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)CCCC(O)C(=O)c1ccc(Cl)s1
InChIKey: NPMBFFITMFHAJC-UHFFFAOYSA-N
Molecular formula: C12H15ClO4S
Average molar mass: 290.76 g/mol
Monoisotopic mass: 290.0379578

Names & identifiers

Preferred name: Ethyl 6-(5-chloro-2-thienyl)-5-hydroxy-6-oxohexanoate
IUPAC: ethyl 6-(5-chlorothiophen-2-yl)-5-hydroxy-6-oxohexanoate

Names & synonyms

SCHEMBL1362055NPMBFFITMFHAJC-UHFFFAOYSA-Nethyl 6-(5-chloro-2-thienyl)-5-hydroxy-6-oxohexanoate

Database identifiers

PubChem CID: 18174715

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 91.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 18
Formal charge: 0
Complexity: 298

Related reactions

7 records

New reaction record

HRID 395653As productuspto-grants-2003_08

HRID 395654As reactantuspto-grants-2003_08

HRID 563104As productuspto-grants-2011_11

HRID 747448As productuspto-grants-2008_07

HRID 747449As reactantuspto-grants-2008_07

HRID 800566As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1118505As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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