5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione

C18H16O3S — CID 91899484

IUPAC5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H16O3S/c19-16-15(12-11-13-7-3-1-4-8-13)21-18(20)17(16)22-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
InChIKeySKARSWILZIHORV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.27
Rot. Bonds5

About 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione

5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione (PubChem CID 91899484) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione
PubChem CID91899484
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione
SMILESO=C1OC(CCc2ccccc2)C(=O)C1Sc1ccccc1
InChIInChI=1S/C18H16O3S/c19-16-15(12-11-13-7-3-1-4-8-13)21-18(20)17(16)22-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2
InChIKeySKARSWILZIHORV-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.27
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 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione?
The IUPAC name of 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione (CID 91899484) is 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione.
What is the SMILES notation for 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione?
The canonical SMILES for 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione is O=C1OC(CCc2ccccc2)C(=O)C1Sc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione?
The InChIKey is SKARSWILZIHORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-16-15(12-11-13-7-3-1-4-8-13)21-18(20)17(16)22-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2.
What are the key properties of 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione?
5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione has a molecular weight of 312.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-phenylsulfanyloxolane-2,4-dione is sourced from PubChem (CID 91899484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).