5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide

C21H24O4S — CID 25258115

IUPAC5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC(C)CC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C21H24O4S/c1-17(2)13-21(14-18-9-5-3-6-10-18)20(16-26(22,23)25-21)24-15-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3
InChIKeyLUERLKCMAMMACP-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.43
Rot. Bonds7

About 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide

5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide (PubChem CID 25258115) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide
PubChem CID25258115
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide
SMILESCC(C)CC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1
InChIInChI=1S/C21H24O4S/c1-17(2)13-21(14-18-9-5-3-6-10-18)20(16-26(22,23)25-21)24-15-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3
InChIKeyLUERLKCMAMMACP-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide (CID 25258115) is 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide is CC(C)CC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1.
What is the InChIKey of 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide?
The InChIKey is LUERLKCMAMMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-17(2)13-21(14-18-9-5-3-6-10-18)20(16-26(22,23)25-21)24-15-19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3.
What are the key properties of 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide?
5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide has a molecular weight of 372.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-(2-methylpropyl)-4-phenylmethoxyoxathiole 2,2-dioxide is sourced from PubChem (CID 25258115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).