5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one

C30H32O3S — CID 54682306

IUPAC5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChIInChI=1S/C30H32O3S/c1-21-15-16-24(29(2,3)4)26(19-21)34-27-25(31)20-30(33-28(27)32,23-13-9-6-10-14-23)18-17-22-11-7-5-8-12-22/h5-16,19,31H,17-18,20H2,1-4H3
InChIKeyBSOWYJGYVNURDM-UHFFFAOYSA-N
MW472.60 g/mol
LogP8.00
Rot. Bonds7

About 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one

5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one (PubChem CID 54682306) has the molecular formula C30H32O3S and a molecular weight of 472.60 g/mol. Its IUPAC name is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
PubChem CID54682306
Molecular FormulaC30H32O3S
Molecular Weight472.60 g/mol
Exact Mass472.21
IUPAC Name5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O
InChIInChI=1S/C30H32O3S/c1-21-15-16-24(29(2,3)4)26(19-21)34-27-25(31)20-30(33-28(27)32,23-13-9-6-10-14-23)18-17-22-11-7-5-8-12-22/h5-16,19,31H,17-18,20H2,1-4H3
InChIKeyBSOWYJGYVNURDM-UHFFFAOYSA-N
XLogP8.00
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity726

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681210
4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfanyl}-2H-pyran-2-one
CID 54681318
2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-
CID 54682288
5-benzylsulfanyl-4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54684568
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
CID 54688985
4-hydroxy-2,2-diphenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 54688986
5-benzylsulfanyl-2-butyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688987
4-hydroxy-2-pentyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688988
5-benzylsulfanyl-2-hexyl-4-hydroxy-2-phenyl-3H-pyran-6-one
CID 54688989
2-hexyl-4-hydroxy-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54688990
5-benzylsulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 54688999
4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one
CID 54689000

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one (CID 54682306) is 5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one is CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O.
What is the InChIKey of 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
The InChIKey is BSOWYJGYVNURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3S/c1-21-15-16-24(29(2,3)4)26(19-21)34-27-25(31)20-30(33-28(27)32,23-13-9-6-10-14-23)18-17-22-11-7-5-8-12-22/h5-16,19,31H,17-18,20H2,1-4H3.
What are the key properties of 5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one?
5-(2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one has a molecular weight of 472.60 g/mol, XLogP of 8.00, 7 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-methyl-phenyl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54682306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).