2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione

C14H16O4S — CID 14245803

IUPAC2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
SMILESCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16O4S/c1-9(19-10-7-5-4-6-8-10)11-12(15)17-14(2,3)18-13(11)16/h4-9,11H,1-3H3
InChIKeyFLRGSRFQWSIRCZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.62
Rot. Bonds3

About 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione (PubChem CID 14245803) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
PubChem CID14245803
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione
SMILESCC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16O4S/c1-9(19-10-7-5-4-6-8-10)11-12(15)17-14(2,3)18-13(11)16/h4-9,11H,1-3H3
InChIKeyFLRGSRFQWSIRCZ-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.62
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

5-[[4-(dimethylamino)phenyl]-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132572303
5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 68503509
2,2-dimethyl-5-[phenyl(piperidin-1-yl)methyl]-1,3-dioxane-4,6-dione
CID 71402123
2,2-dimethyl-5-[(1-methylindol-3-yl)-phenylmethyl]-1,3-dioxane-4,6-dione
CID 102236382
5-[1H-indol-3-yl(phenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11131857
2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione
CID 101481582
2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione
CID 71507231
5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132572292
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane
CID 11031888

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione (CID 14245803) is 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione is CC(Sc1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione?
The InChIKey is FLRGSRFQWSIRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-9(19-10-7-5-4-6-8-10)11-12(15)17-14(2,3)18-13(11)16/h4-9,11H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione has a molecular weight of 280.34 g/mol, XLogP of 2.62, 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-(1-phenylsulfanylethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14245803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).