5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide

C21H24O4S — CID 25257206

IUPAC5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCc1ccccc1
InChIInChI=1S/C21H24O4S/c1-2-21(16-19-12-7-4-8-13-19)20(17-26(22,23)25-21)24-15-9-14-18-10-5-3-6-11-18/h3-8,10-13,17H,2,9,14-16H2,1H3
InChIKeyLJCAAPHKUZSPLN-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.23
Rot. Bonds8

About 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide

5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide (PubChem CID 25257206) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
PubChem CID25257206
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCc1ccccc1
InChIInChI=1S/C21H24O4S/c1-2-21(16-19-12-7-4-8-13-19)20(17-26(22,23)25-21)24-15-9-14-18-10-5-3-6-11-18/h3-8,10-13,17H,2,9,14-16H2,1H3
InChIKeyLJCAAPHKUZSPLN-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide (CID 25257206) is 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCc1ccccc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide?
The InChIKey is LJCAAPHKUZSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-2-21(16-19-12-7-4-8-13-19)20(17-26(22,23)25-21)24-15-9-14-18-10-5-3-6-11-18/h3-8,10-13,17H,2,9,14-16H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide has a molecular weight of 372.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide is sourced from PubChem (CID 25257206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).