5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

C23H28O4S — CID 25257440

IUPAC5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyDFKSUOYAFXDDPT-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.09
Rot. Bonds6

About 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide

5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (PubChem CID 25257440) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
PubChem CID25257440
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide
SMILESCCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3
InChIKeyDFKSUOYAFXDDPT-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.09
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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Related Compounds

5-Benzyl-5-ethyl-4-(3-phenylpropoxy)oxathiole 2,2-dioxide
CID 25257206
5-Benzyl-5-ethyl-4-(6-phenylhexoxy)oxathiole 2,2-dioxide
CID 25257207
5-Benzyl-5-ethyl-4-[(4-fluorophenyl)methoxy]oxathiole 2,2-dioxide
CID 25257437
5-Benzyl-4-[(4-bromophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257438
5-Benzyl-5-ethyl-4-(p-tolylmethoxy)oxathiole 2,2-dioxide
CID 25257439
5-Benzyl-4-[(3-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257441
5,5-Dibenzyl-4-benzyloxy-oxathiole 2,2-dioxide
CID 25257676
5-Benzyl-4-(cyclohexylmethoxy)-5-ethyl-oxathiole 2,2-dioxide
CID 25257679
5-Benzyl-5-ethyl-4-phenethyloxy-oxathiole 2,2-dioxide
CID 25257680
5-Benzyl-5-ethyl-4-(4-phenylbutoxy)oxathiole 2,2-dioxide
CID 25257681
5-Benzyl-5-ethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]oxathiole 2,2-dioxide
CID 25257893
5-Benzyl-4-[(4-chlorophenyl)methoxy]-5-ethyl-oxathiole 2,2-dioxide
CID 25257894

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The IUPAC name of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide (CID 25257440) is 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The canonical SMILES for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
The InChIKey is DFKSUOYAFXDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-5-23(15-18-9-7-6-8-10-18)21(17-28(24,25)27-23)26-16-19-11-13-20(14-12-19)22(2,3)4/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide?
5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide has a molecular weight of 400.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[(4-tert-butylphenyl)methoxy]-5-ethyloxathiole 2,2-dioxide is sourced from PubChem (CID 25257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).