3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione

C25H30O3S — CID 54032844

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
SMILESCc1ccc(C)c(CSC2C(=O)CC(CCC(C)C)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C25H30O3S/c1-17(2)12-13-25(21-8-6-5-7-9-21)15-22(26)23(24(27)28-25)29-16-20-14-18(3)10-11-19(20)4/h5-11,14,17,23H,12-13,15-16H2,1-4H3
InChIKeyLGVILTVQZRREIJ-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.75
Rot. Bonds7

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione

3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione (PubChem CID 54032844) has the molecular formula C25H30O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
PubChem CID54032844
Molecular FormulaC25H30O3S
Molecular Weight410.58 g/mol
Exact Mass410.19
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione
SMILESCc1ccc(C)c(CSC2C(=O)CC(CCC(C)C)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C25H30O3S/c1-17(2)12-13-25(21-8-6-5-7-9-21)15-22(26)23(24(27)28-25)29-16-20-14-18(3)10-11-19(20)4/h5-11,14,17,23H,12-13,15-16H2,1-4H3
InChIKeyLGVILTVQZRREIJ-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione (CID 54032844) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione is Cc1ccc(C)c(CSC2C(=O)CC(CCC(C)C)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
The InChIKey is LGVILTVQZRREIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3S/c1-17(2)12-13-25(21-8-6-5-7-9-21)15-22(26)23(24(27)28-25)29-16-20-14-18(3)10-11-19(20)4/h5-11,14,17,23H,12-13,15-16H2,1-4H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione?
3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione has a molecular weight of 410.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(3-methylbutyl)-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54032844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).