2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione

C16H20O4S — CID 25212924

IUPAC2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
SMILESCSc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4S/c1-15(2,10-8-6-7-9-11(10)21-5)12-13(17)19-16(3,4)20-14(12)18/h6-9,12H,1-5H3
InChIKeyCPHVZJSGFNYPQD-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.14
Rot. Bonds3

About 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione (PubChem CID 25212924) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
PubChem CID25212924
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
SMILESCSc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4S/c1-15(2,10-8-6-7-9-11(10)21-5)12-13(17)19-16(3,4)20-14(12)18/h6-9,12H,1-5H3
InChIKeyCPHVZJSGFNYPQD-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5s)-2',2',7-Trimethyl-5-phenyl-2,3,3a,4,5,6-hexahydrospiro[1-benzothiophene-4,5'-[1,3]di-oxane]-4',6'-dione 1,1-dioxide
CID 129753751
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
2,2-Dimethyl-5-(1-phenylcyclohexyl)-1,3-dioxane-4,6-dione
CID 11266629
5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
5-[2-(2-Ethylphenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 25212663
dimethyl 2-[(2S,3S)-3-methylsulfanyl-2-phenylbutan-2-yl]propanedioate
CID 52951837
2,2-dimethyl-5-[(2R)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
CID 101399772
2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
CID 101472146
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
Ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
CID 134838112
Ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate
CID 134858138
2,2-Dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione
CID 134951588

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione (CID 25212924) is 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione is CSc1ccccc1C(C)(C)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione?
The InChIKey is CPHVZJSGFNYPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-15(2,10-8-6-7-9-11(10)21-5)12-13(17)19-16(3,4)20-14(12)18/h6-9,12H,1-5H3.
What are the key properties of 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione has a molecular weight of 308.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25212924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).