6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione

C25H30O3S — CID 54326213

IUPAC6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione
SMILESCC(C)CCC1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)C(=O)O1
InChIInChI=1S/C25H30O3S/c1-17(2)14-15-25(19-10-6-5-7-11-19)16-21(26)23(24(27)28-25)29-22-13-9-8-12-20(22)18(3)4/h5-13,17-18,23H,14-16H2,1-4H3
InChIKeySVCRFZDKKAEGEE-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.12
Rot. Bonds7

About 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione

6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione (PubChem CID 54326213) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione
PubChem CID54326213
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Name6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione
SMILESCC(C)CCC1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)C(=O)O1
InChIInChI=1S/C25H30O3S/c1-17(2)14-15-25(19-10-6-5-7-11-19)16-21(26)23(24(27)28-25)29-22-13-9-8-12-20(22)18(3)4/h5-13,17-18,23H,14-16H2,1-4H3
InChIKeySVCRFZDKKAEGEE-UHFFFAOYSA-N
XLogP6.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.12
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 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione (CID 54326213) is 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione is CC(C)CCC1(c2ccccc2)CC(=O)C(Sc2ccccc2C(C)C)C(=O)O1.
What is the InChIKey of 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione?
The InChIKey is SVCRFZDKKAEGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3S/c1-17(2)14-15-25(19-10-6-5-7-11-19)16-21(26)23(24(27)28-25)29-22-13-9-8-12-20(22)18(3)4/h5-13,17-18,23H,14-16H2,1-4H3.
What are the key properties of 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione?
6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione has a molecular weight of 410.58 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 54326213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).