5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

C28H28O3S — CID 54687981

IUPAC5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C28H28O3S/c1-19-15-16-22(27(2,3)4)24(17-19)32-25-23(29)18-28(31-26(25)30,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,29H,18H2,1-4H3
InChIKeySVXIFENYESOAOU-UHFFFAOYSA-N
MW444.60 g/mol
LogP7.04
Rot. Bonds4

About 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54687981) has the molecular formula C28H28O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
PubChem CID54687981
Molecular FormulaC28H28O3S
Molecular Weight444.60 g/mol
Exact Mass444.18
IUPAC Name5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C28H28O3S/c1-19-15-16-22(27(2,3)4)24(17-19)32-25-23(29)18-28(31-26(25)30,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,29H,18H2,1-4H3
InChIKeySVXIFENYESOAOU-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (CID 54687981) is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is Cc1ccc(C(C)(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is SVXIFENYESOAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3S/c1-19-15-16-22(27(2,3)4)24(17-19)32-25-23(29)18-28(31-26(25)30,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,29H,18H2,1-4H3.
What are the key properties of 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 444.60 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54687981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).