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

C13H18O6S2 — CID 11142219

IUPACS-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
SMILESCC(=O)SCCC(SC(C)=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O6S2/c1-7(14)20-6-5-9(21-8(2)15)10-11(16)18-13(3,4)19-12(10)17/h9-10H,5-6H2,1-4H3
InChIKeySCTNTQHSEIAZHW-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.76
Rot. Bonds5

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

S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate (PubChem CID 11142219) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
PubChem CID11142219
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC NameS-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate
SMILESCC(=O)SCCC(SC(C)=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O6S2/c1-7(14)20-6-5-9(21-8(2)15)10-11(16)18-13(3,4)19-12(10)17/h9-10H,5-6H2,1-4H3
InChIKeySCTNTQHSEIAZHW-UHFFFAOYSA-N
XLogP1.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

Diethyl 3,4-bisacetylthiobutane-1,1-dicarboxylate
CID 3029213
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
Methyl 1,5-dioxa-9-thiaspiro[5.5]undecane-11-carboxylate
CID 85728479
5-[1,1-Bis(methylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134566630
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
Tert-butyl 2-oxothiane-3-carboxylate
CID 175897368
S-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl] ethanethioate
CID 10683708
2,2-Dimethyl-5-(thiolan-3-yl)-1,3-dioxane-4,6-dione
CID 60172716
Dimethyl [(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
Diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate
CID 79965873

Frequently Asked Questions

What is the IUPAC name of S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate?
The IUPAC name of S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate (CID 11142219) is S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate.
What is the SMILES notation for S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate?
The canonical SMILES for S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate is CC(=O)SCCC(SC(C)=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate?
The InChIKey is SCTNTQHSEIAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S2/c1-7(14)20-6-5-9(21-8(2)15)10-11(16)18-13(3,4)19-12(10)17/h9-10H,5-6H2,1-4H3.
What are the key properties of S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate?
S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate has a molecular weight of 334.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-acetylsulfanyl-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl] ethanethioate is sourced from PubChem (CID 11142219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).