Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester

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Basic information

CAS: 62052-59-9
Standard SMILES: CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)c2ccccc2)S1
InChIKey: LTXQPEUDKRRTIS-UHFFFAOYSA-N
Molecular formula: C19H22O6S2
Average molar mass: 410.5 g/mol
Monoisotopic mass: 410.08578076

Names & identifiers

Preferred name: Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
IUPAC: dipropan-2-yl 2-(4-benzoyloxy-1,3-dithiolan-2-ylidene)propanedioate

Names & synonyms

Bis(1-methylethyl) (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)propanedioateDiisopropyl 4-benzyloxy-1,3-dithiolan-2-ylidene malonate62052-59-9Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) esterRefChem:374444SCHEMBL11441407DTXSID50977612Di(propan-2-yl) [4-(benzoyloxy)-1,3-dithiolan-2-ylidene]propanedioateDipropan-2-yl [4-(benzoyloxy)-1,3-dithiolan-2-ylidene]propanedioate

Database identifiers

CAS: 62052-59-9
PubChem CID: 3046397
DTXSID: DTXSID50977612

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 130 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 9
Heavy atoms: 27
Formal charge: 0
Complexity: 569

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Compound notes

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