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

C10H14O5S — CID 67870564

IUPAC2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione
SMILESCSCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5S/c1-10(2)14-8(12)7(9(13)15-10)6(11)4-5-16-3/h7H,4-5H2,1-3H3
InChIKeyKAUYFHSZYOUXSC-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.76
Rot. Bonds4

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

2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione (PubChem CID 67870564) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione
PubChem CID67870564
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione
SMILESCSCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O5S/c1-10(2)14-8(12)7(9(13)15-10)6(11)4-5-16-3/h7H,4-5H2,1-3H3
InChIKeyKAUYFHSZYOUXSC-UHFFFAOYSA-N
XLogP0.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione (CID 67870564) is 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione is CSCCC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione?
The InChIKey is KAUYFHSZYOUXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-10(2)14-8(12)7(9(13)15-10)6(11)4-5-16-3/h7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione has a molecular weight of 246.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67870564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).