3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

C24H24O4S — CID 54678192

IUPAC3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESC=CCOc1ccc(Sc2c(O)cc(-c3ccccc3)oc2=O)c(C(C)(C)C)c1
InChIInChI=1S/C24H24O4S/c1-5-13-27-17-11-12-21(18(14-17)24(2,3)4)29-22-19(25)15-20(28-23(22)26)16-9-7-6-8-10-16/h5-12,14-15,25H,1,13H2,2-4H3
InChIKeyCOZPCACBYVOMOC-UHFFFAOYSA-N
MW408.52 g/mol
LogP6.03
Rot. Bonds6

About 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one

3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54678192) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
PubChem CID54678192
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
SMILESC=CCOc1ccc(Sc2c(O)cc(-c3ccccc3)oc2=O)c(C(C)(C)C)c1
InChIInChI=1S/C24H24O4S/c1-5-13-27-17-11-12-21(18(14-17)24(2,3)4)29-22-19(25)15-20(28-23(22)26)16-9-7-6-8-10-16/h5-12,14-15,25H,1,13H2,2-4H3
InChIKeyCOZPCACBYVOMOC-UHFFFAOYSA-N
XLogP6.03
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one (CID 54678192) is 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is C=CCOc1ccc(Sc2c(O)cc(-c3ccccc3)oc2=O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is COZPCACBYVOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-5-13-27-17-11-12-21(18(14-17)24(2,3)4)29-22-19(25)15-20(28-23(22)26)16-9-7-6-8-10-16/h5-12,14-15,25H,1,13H2,2-4H3.
What are the key properties of 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one?
3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 408.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54678192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).