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

C14H16O4S — CID 25258557

IUPAC2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCSc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H16O4S/c1-14(2)17-12(15)11(13(16)18-14)8-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyJNEBKOATKSQGCH-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.40
Rot. Bonds3

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

2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 25258557) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID25258557
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione
SMILESCSc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H16O4S/c1-14(2)17-12(15)11(13(16)18-14)8-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyJNEBKOATKSQGCH-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione (CID 25258557) is 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione is CSc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is JNEBKOATKSQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(2)17-12(15)11(13(16)18-14)8-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 280.35 g/mol, XLogP of 2.40, 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-[(4-methylsulfanylphenyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25258557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).