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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Related Compounds

5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanoic acid
CID 91895558
(3R)-3-[(2,5-dimethylphenyl)methylsulfanyl]oxolan-2-one
CID 95330233
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
2-[5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-oxo-2-phenyl-2-(2-phenylethyl)-3H-pyran-4-yl]acetic acid
CID 142677329
2-(2,5-dimethylphenyl)-1-(1-phenylcyclopropyl)ethanol
CID 63017736
(2R,5S)-5-ethoxy-2-(3-methylbutyl)-2-phenyloxolane
CID 102265490
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160172
N-[(2,5-dimethylphenyl)methyl]-4-phenylbutan-2-amine
CID 60657519
(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775700
2,5-dimethyl-N-(4-phenylbutan-2-yl)aniline
CID 43094637
5-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 45183704
4-hydroxy-5-[(2-methylphenyl)methyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54721609

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).