S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate

C11H14O6S — CID 10683708

IUPACS-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H14O6S/c1-6(12)18-5-4-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3
InChIKeyUDSDXVUHLCEROI-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.68
Rot. Bonds4

About S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate

S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate (PubChem CID 10683708) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
PubChem CID10683708
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC NameS-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H14O6S/c1-6(12)18-5-4-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3
InChIKeyUDSDXVUHLCEROI-UHFFFAOYSA-N
XLogP0.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
CID 13490603
2,2-Dimethyl-5-(3-methylsulfanylpropanoyl)-1,3-dioxane-4,6-dione
CID 67870564
2,2-Dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxane-4,6-dione
CID 68512959
1,4-Dioxa-8-thiaspiro[4.5]decane-6-carboxylic acid, methyl ester
CID 85594397
Methyl 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylate
CID 85728479
2,2-Dimethyl-5-(3-sulfanylpropyl)-1,3-dioxane-4,6-dione
CID 142888071
Methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate;methyl 4-oxothiane-3-carboxylate
CID 158783761
Ethane;methyl 4-oxothiane-3-carboxylate
CID 171526668
Tert-butyl 2-oxothiane-3-carboxylate
CID 175897368
S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
CID 11142219
ethyl (3R)-4-oxothiane-3-carboxylate
CID 36691272

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate (CID 10683708) is S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate?
The InChIKey is UDSDXVUHLCEROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-6(12)18-5-4-7(13)8-9(14)16-11(2,3)17-10(8)15/h8H,4-5H2,1-3H3.
What are the key properties of S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate?
S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate has a molecular weight of 274.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 10683708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).