Dimethyl 3-(phenylthio)cyclobutane-1,2-dicarboxylate

HCID 19794294

Notes Reactions

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Basic information

Standard SMILES: COC(=O)C1CC(Sc2ccccc2)C1C(=O)OC
InChIKey: IXRXBWFGZQDFOX-UHFFFAOYSA-N
Molecular formula: C14H16O4S
Average molar mass: 280.34 g/mol
Monoisotopic mass: 280.07693016

Names & identifiers

Preferred name: Dimethyl 3-(phenylthio)cyclobutane-1,2-dicarboxylate
IUPAC: dimethyl 3-phenylsulfanylcyclobutane-1,2-dicarboxylate

Names & synonyms

SCHEMBL9471412IXRXBWFGZQDFOX-UHFFFAOYSA-NDimethyl 3-(phenylthio)cyclobutane-1,2-dicarboxylate

Database identifiers

PubChem CID: 19794294

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 77.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 338

Related reactions

7 records

New reaction record

HRID 5972As productuspto-grants-1993_09

HRID 5973As reactantuspto-grants-1993_09

HRID 190484As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 465765As productuspto-grants-1992_10

HRID 465766As reactantuspto-grants-1992_10

HRID 2139904As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2332166As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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