3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

C31H34O3S — CID 91895561

IUPAC3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCC(C)c1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,29H,17-18,20H2,1-4H3
InChIKeySZMINRLJRCVLPY-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.44
Rot. Bonds8

About 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione

3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (PubChem CID 91895561) has the molecular formula C31H34O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
PubChem CID91895561
Molecular FormulaC31H34O3S
Molecular Weight486.68 g/mol
Exact Mass486.22
IUPAC Name3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCC(C)c1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,29H,17-18,20H2,1-4H3
InChIKeySZMINRLJRCVLPY-UHFFFAOYSA-N
XLogP7.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.44
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-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The IUPAC name of 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione (CID 91895561) is 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The canonical SMILES for 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is CC(C)c1ccc(C(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
The InChIKey is SZMINRLJRCVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,29H,17-18,20H2,1-4H3.
What are the key properties of 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione?
3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione has a molecular weight of 486.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(propan-2-yl)phenyl]sulfanyl-6-phenyl-6-(2-phenylethyl)oxane-2,4-dione is sourced from PubChem (CID 91895561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).