(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane

C21H24O4S — CID 58784440

IUPAC(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(Sc2ccccc2)C1C
InChIInChI=1S/C21H24O4S/c1-14-19(23-3)18(20(25-22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,19,21-22H,1-3H3/b20-18+
InChIKeyXXQJTKQZGRZWAS-CZIZESTLSA-N
MW372.49 g/mol
LogP5.08
Rot. Bonds5

About (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane

(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane (PubChem CID 58784440) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane
PubChem CID58784440
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane
SMILESCOC1/C(=C(/OO)c2ccccc2)C(C)OC(Sc2ccccc2)C1C
InChIInChI=1S/C21H24O4S/c1-14-19(23-3)18(20(25-22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,19,21-22H,1-3H3/b20-18+
InChIKeyXXQJTKQZGRZWAS-CZIZESTLSA-N
XLogP5.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane?
The IUPAC name of (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane (CID 58784440) is (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane.
What is the SMILES notation for (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane?
The canonical SMILES for (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane is COC1/C(=C(/OO)c2ccccc2)C(C)OC(Sc2ccccc2)C1C.
What is the InChIKey of (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane?
The InChIKey is XXQJTKQZGRZWAS-CZIZESTLSA-N. The full InChI is InChI=1S/C21H24O4S/c1-14-19(23-3)18(20(25-22)16-10-6-4-7-11-16)15(2)24-21(14)26-17-12-8-5-9-13-17/h4-15,19,21-22H,1-3H3/b20-18+.
What are the key properties of (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane?
(3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane has a molecular weight of 372.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[hydroperoxy(phenyl)methylidene]-4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane is sourced from PubChem (CID 58784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).