3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

C30H32O3S — CID 54475095

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
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/h5-16,19,27H,17-18,20H2,1-4H3
InChIKeyXKZOEPDUHSUSAS-UHFFFAOYSA-N
MW472.65 g/mol
LogP6.80
Rot. Bonds6

About 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (PubChem CID 54475095) has the molecular formula C30H32O3S and a molecular weight of 472.65 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
PubChem CID54475095
Molecular FormulaC30H32O3S
Molecular Weight472.65 g/mol
Exact Mass472.21
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
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/h5-16,19,27H,17-18,20H2,1-4H3
InChIKeyXKZOEPDUHSUSAS-UHFFFAOYSA-N
XLogP6.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (CID 54475095) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The InChIKey is XKZOEPDUHSUSAS-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/h5-16,19,27H,17-18,20H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione has a molecular weight of 472.65 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is sourced from PubChem (CID 54475095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).