3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

C29H30O3S — CID 54034501

IUPAC3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,27H,16-17,19H2,1-3H3
InChIKeyLHYLEOOHWAOPAV-UHFFFAOYSA-N
MW458.62 g/mol
LogP6.62
Rot. Bonds7

About 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (PubChem CID 54034501) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
PubChem CID54034501
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,27H,16-17,19H2,1-3H3
InChIKeyLHYLEOOHWAOPAV-UHFFFAOYSA-N
XLogP6.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 56.62
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-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (CID 54034501) is 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is Cc1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The InChIKey is LHYLEOOHWAOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,27H,16-17,19H2,1-3H3.
What are the key properties of 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione has a molecular weight of 458.62 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is sourced from PubChem (CID 54034501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).