5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

C26H24O4S — CID 54718233

IUPAC5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCc1ccc(C)c(SC2=C(O)CC(COc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C26H24O4S/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(30-25(24)28,20-9-5-3-6-10-20)17-29-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3
InChIKeyCIZPHPABPRBRIR-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.09
Rot. Bonds6

About 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one

5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (PubChem CID 54718233) has the molecular formula C26H24O4S and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
PubChem CID54718233
Molecular FormulaC26H24O4S
Molecular Weight432.54 g/mol
Exact Mass432.14
IUPAC Name5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
SMILESCc1ccc(C)c(SC2=C(O)CC(COc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C26H24O4S/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(30-25(24)28,20-9-5-3-6-10-20)17-29-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3
InChIKeyCIZPHPABPRBRIR-UHFFFAOYSA-N
XLogP6.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[2-Tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl}-6-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54682289
5-[(2-Tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54682310
5-[(2-Tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl]-6-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54682296
5-benzylsulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54689010
4-hydroxy-5-(2-isopropyl-5-methyl-phenyl)sulfanyl-2,2-diphenyl-3H-pyran-6-one
CID 54689017
4-hydroxy-5-(2-isopropyl-5-methyl-phenyl)sulfanyl-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54689018
5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 54687981
5-(2,5-diisopropylphenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 54687983
5-(2,5-diisopropylphenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54687984
5-{[2-Tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl}-6-hydroxy-2-phenyl-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687991
5-[(2-Tert-butyl-4-methoxy-5-methylphenyl)sulfanyl]-6-hydroxy-2-phenyl-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687992
5-[(2-Tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-2,3-dihydro-4h-pyran-4-one
CID 54687993

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one (CID 54718233) is 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is Cc1ccc(C)c(SC2=C(O)CC(COc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
The InChIKey is CIZPHPABPRBRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4S/c1-18-13-14-19(2)23(15-18)31-24-22(27)16-26(30-25(24)28,20-9-5-3-6-10-20)17-29-21-11-7-4-8-12-21/h3-15,27H,16-17H2,1-2H3.
What are the key properties of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one?
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one has a molecular weight of 432.54 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54718233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).