3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione

C27H26O3S — CID 91895560

IUPAC3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione
SMILESCC(C)(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3S/c1-26(2,3)21-16-10-11-17-23(21)31-24-22(28)18-27(30-25(24)29,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,24H,18H2,1-3H3
InChIKeyKQGACGBFGJSRAC-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.90
Rot. Bonds4

About 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione

3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione (PubChem CID 91895560) has the molecular formula C27H26O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione
PubChem CID91895560
Molecular FormulaC27H26O3S
Molecular Weight430.57 g/mol
Exact Mass430.16
IUPAC Name3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione
SMILESCC(C)(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C27H26O3S/c1-26(2,3)21-16-10-11-17-23(21)31-24-22(28)18-27(30-25(24)29,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,24H,18H2,1-3H3
InChIKeyKQGACGBFGJSRAC-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.90
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-6,6-diphenyloxane-2,4-dione?
The IUPAC name of 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione (CID 91895560) is 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione is CC(C)(C)c1ccccc1SC1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione?
The InChIKey is KQGACGBFGJSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S/c1-26(2,3)21-16-10-11-17-23(21)31-24-22(28)18-27(30-25(24)29,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17,24H,18H2,1-3H3.
What are the key properties of 3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione?
3-(2-tert-butylphenyl)sulfanyl-6,6-diphenyloxane-2,4-dione has a molecular weight of 430.57 g/mol, XLogP of 5.90, 4 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-6,6-diphenyloxane-2,4-dione is sourced from PubChem (CID 91895560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).