3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one

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Basic information

CAS: 77199-27-0
Standard SMILES: CC(C)C1OC(=O)C=C1Sc1ccccc1
InChIKey: LPVKTKGNGDUVOK-UHFFFAOYSA-N
Molecular formula: C13H14O2S
Average molar mass: 234.32 g/mol
Monoisotopic mass: 234.07145086

Names & identifiers

Preferred name: 3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one
IUPAC: 3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one

Names & synonyms

77199-27-03-phenylsulfanyl-2-propan-2-yl-2H-furan-5-oneNSC349006CHEMBL1995401DTXSID30319657NSC-349006NCI60_003102DS-0033904-(Phenylsulfanyl)-5-(propan-2-yl)furan-2(5H)-one2(5H)-FURANONE,5-(1-METHYLETHYL)-4-(PHENYLTHIO)-

Database identifiers

CAS: 77199-27-0
PubChem CID: 336045
DTXSID: DTXSID30319657
ChEMBL: CHEMBL1995401

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 51.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 290

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Compound notes

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