1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate

C10H14O6S — CID 88706637

IUPAC1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate
SMILESC1COCCO1.CC(=O)SC1CC(=O)OC1=O
InChIInChI=1S/C6H6O4S.C4H8O2/c1-3(7)11-4-2-5(8)10-6(4)9;1-2-6-4-3-5-1/h4H,2H2,1H3;1-4H2
InChIKeySYHHKRXJYLWAIN-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.14
Rot. Bonds1

About 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate

1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate (PubChem CID 88706637) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate.

Molecular Properties

Compound Name1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate
PubChem CID88706637
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate
SMILESC1COCCO1.CC(=O)SC1CC(=O)OC1=O
InChIInChI=1S/C6H6O4S.C4H8O2/c1-3(7)11-4-2-5(8)10-6(4)9;1-2-6-4-3-5-1/h4H,2H2,1H3;1-4H2
InChIKeySYHHKRXJYLWAIN-UHFFFAOYSA-N
XLogP0.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.14
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'}

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Related Compounds

benzyl (2,5-dioxooxolan-3-yl)sulfanylformate
CID 121014938
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164
1,4-dioxane;propan-2-one
CID 22407776
acetyl 2,5-dioxooxolane-3-carboxylate
CID 130182023
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
S-[(3S)-2-oxopyrrolidin-3-yl] ethanethioate
CID 57017491
(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248975
4-methyl-6-propan-2-ylideneoxan-2-one
CID 19982752
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707139
3-acetyloxane-2,4,6-trione
CID 19379709
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate?
The IUPAC name of 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate (CID 88706637) is 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate.
What is the SMILES notation for 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate?
The canonical SMILES for 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate is C1COCCO1.CC(=O)SC1CC(=O)OC1=O.
What is the InChIKey of 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate?
The InChIKey is SYHHKRXJYLWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C4H8O2/c1-3(7)11-4-2-5(8)10-6(4)9;1-2-6-4-3-5-1/h4H,2H2,1H3;1-4H2.
What are the key properties of 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate?
1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate has a molecular weight of 262.28 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate is sourced from PubChem (CID 88706637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).