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

C22H22O4S — CID 11257551

IUPAC3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C22H22O4S/c1-14(27-2)13-17-20(23)19(22(25)26-17)21(24)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-19H,13H2,1-2H3
InChIKeyZUADJKNBICVNMJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.64
Rot. Bonds7

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

3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11257551) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11257551
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C22H22O4S/c1-14(27-2)13-17-20(23)19(22(25)26-17)21(24)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-19H,13H2,1-2H3
InChIKeyZUADJKNBICVNMJ-UHFFFAOYSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.64
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-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11257551) is 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is ZUADJKNBICVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-14(27-2)13-17-20(23)19(22(25)26-17)21(24)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-19H,13H2,1-2H3.
What are the key properties of 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 382.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11257551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).