3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

C29H30O3S — CID 54023691

IUPAC3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCC(C)(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C29H30O3S/c1-28(2,3)23-16-10-11-17-25(23)33-26-24(30)20-29(32-27(26)31,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,26H,18-20H2,1-3H3
InChIKeyLARFIMFSCCGLFG-UHFFFAOYSA-N
MW458.62 g/mol
LogP6.49
Rot. Bonds6

About 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (PubChem CID 54023691) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
PubChem CID54023691
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCC(C)(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C29H30O3S/c1-28(2,3)23-16-10-11-17-25(23)33-26-24(30)20-29(32-27(26)31,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,26H,18-20H2,1-3H3
InChIKeyLARFIMFSCCGLFG-UHFFFAOYSA-N
XLogP6.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 56.49
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-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (CID 54023691) is 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is CC(C)(C)c1ccccc1SC1C(=O)CC(CCc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The InChIKey is LARFIMFSCCGLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-28(2,3)23-16-10-11-17-25(23)33-26-24(30)20-29(32-27(26)31,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,26H,18-20H2,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione has a molecular weight of 458.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is sourced from PubChem (CID 54023691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).