3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

C23H24O4S — CID 11223209

IUPAC3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H24O4S/c1-15(28-2)13-20-22(25)21(23(26)27-20)19(24)14-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20-21H,13-14H2,1-2H3
InChIKeyQXNVMXAYEOFONC-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.03
Rot. Bonds8

About 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11223209) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11223209
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C23H24O4S/c1-15(28-2)13-20-22(25)21(23(26)27-20)19(24)14-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20-21H,13-14H2,1-2H3
InChIKeyQXNVMXAYEOFONC-UHFFFAOYSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11223209) is 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is QXNVMXAYEOFONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-15(28-2)13-20-22(25)21(23(26)27-20)19(24)14-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20-21H,13-14H2,1-2H3.
What are the key properties of 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 396.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11223209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).