5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

C29H30O3S — CID 54687983

IUPAC5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCC(C)c1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-19(2)21-15-16-24(20(3)4)26(17-21)33-27-25(30)18-29(32-28(27)31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,19-20,30H,18H2,1-4H3
InChIKeySLUNQGIODYOPMS-UHFFFAOYSA-N
MW458.62 g/mol
LogP7.69
Rot. Bonds6

About 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one

5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (PubChem CID 54687983) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
PubChem CID54687983
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
SMILESCC(C)c1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-19(2)21-15-16-24(20(3)4)26(17-21)33-27-25(30)18-29(32-28(27)31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,19-20,30H,18H2,1-4H3
InChIKeySLUNQGIODYOPMS-UHFFFAOYSA-N
XLogP7.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The IUPAC name of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one (CID 54687983) is 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one.
What is the SMILES notation for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The canonical SMILES for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is CC(C)c1ccc(C(C)C)c(SC2=C(O)CC(c3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
The InChIKey is SLUNQGIODYOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-19(2)21-15-16-24(20(3)4)26(17-21)33-27-25(30)18-29(32-28(27)31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,19-20,30H,18H2,1-4H3.
What are the key properties of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one?
5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one has a molecular weight of 458.62 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one is sourced from PubChem (CID 54687983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).