6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione

C19H18O3S — CID 54573688

IUPAC6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione
SMILESO=C1CC(c2ccccc2)OC(=O)C1SCCc1ccccc1
InChIInChI=1S/C19H18O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2
InChIKeyZZBSGAGBPNDTCX-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.59
Rot. Bonds5

About 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione

6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione (PubChem CID 54573688) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione
PubChem CID54573688
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione
SMILESO=C1CC(c2ccccc2)OC(=O)C1SCCc1ccccc1
InChIInChI=1S/C19H18O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2
InChIKeyZZBSGAGBPNDTCX-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione (CID 54573688) is 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione is O=C1CC(c2ccccc2)OC(=O)C1SCCc1ccccc1.
What is the InChIKey of 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione?
The InChIKey is ZZBSGAGBPNDTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2.
What are the key properties of 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione?
6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione has a molecular weight of 326.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-phenylethylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 54573688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).