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

C9H14O4S — CID 68512959

IUPAC2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione
SMILESCSCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-5-14-3)8(11)13-9/h6H,4-5H2,1-3H3
InChIKeyVVVNVYOBGIOVMQ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.19
Rot. Bonds3

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

2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione (PubChem CID 68512959) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione
PubChem CID68512959
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione
SMILESCSCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-5-14-3)8(11)13-9/h6H,4-5H2,1-3H3
InChIKeyVVVNVYOBGIOVMQ-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.19
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-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione (CID 68512959) is 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione is CSCCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione?
The InChIKey is VVVNVYOBGIOVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-7(10)6(4-5-14-3)8(11)13-9/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione has a molecular weight of 218.27 g/mol, XLogP of 1.19, 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-methylsulfanylethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 68512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).