5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide

C22H26O4S — CID 25257681

IUPAC5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCc1ccccc1
InChIInChI=1S/C22H26O4S/c1-2-22(17-20-14-7-4-8-15-20)21(18-27(23,24)26-22)25-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3
InChIKeyJIOAEAJPSKGUEE-UHFFFAOYSA-N
MW386.51 g/mol
LogP4.62
Rot. Bonds9

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

5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide (PubChem CID 25257681) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
PubChem CID25257681
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCc1ccccc1
InChIInChI=1S/C22H26O4S/c1-2-22(17-20-14-7-4-8-15-20)21(18-27(23,24)26-22)25-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3
InChIKeyJIOAEAJPSKGUEE-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 54.62
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-(4-phenylbutoxy)oxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide (CID 25257681) is 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCCc1ccccc1.
What is the InChIKey of 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide?
The InChIKey is JIOAEAJPSKGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S/c1-2-22(17-20-14-7-4-8-15-20)21(18-27(23,24)26-22)25-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3.
What are the key properties of 5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide?
5-benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide has a molecular weight of 386.51 g/mol, XLogP of 4.62, 9 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-(4-phenylbutoxy)oxathiole 2,2-dioxide is sourced from PubChem (CID 25257681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).