5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one

C5H6O4S — CID 170914086

IUPAC5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one
SMILESO=C1CS(=O)(=O)OC12CC2
InChIInChI=1S/C5H6O4S/c6-4-3-10(7,8)9-5(4)1-2-5/h1-3H2
InChIKeyMCKFUTDWSLTJMA-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.55
Rot. Bonds

About 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one

5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one (PubChem CID 170914086) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one
PubChem CID170914086
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one
SMILESO=C1CS(=O)(=O)OC12CC2
InChIInChI=1S/C5H6O4S/c6-4-3-10(7,8)9-5(4)1-2-5/h1-3H2
InChIKeyMCKFUTDWSLTJMA-UHFFFAOYSA-N
XLogP-0.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dioxooxathiiran-3-one
CID 54156769
6-methyl-1-oxa-6-azaspiro[2.5]octan-2-one
CID 21055565
4-fluoro-4-(trifluoromethyl)oxathietane 2,2-dioxide
CID 134896403
5-methyl-6,6-dioxo-6λ6-thia-5-azaspiro[3.4]octan-8-one
CID 99989118
(1R,5S)-1,5-diphenyl-6,7-dioxa-3λ6-thiabicyclo[3.2.2]nonane 3,3-dioxide
CID 10616425
(5R)-1-oxaspiro[4.4]nonan-9-one
CID 10630574
4,4-dioxo-4λ6-thiaspiro[2.5]octan-8-one
CID 169147628
(5S)-1-oxaspiro[4.4]nonan-9-one
CID 10606823
4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
CID 175774466
5,5-dioxo-4,6-dihydrothieno[3,4-d][1,3]dithiol-2-one
CID 43827529
1-oxaspiro[4.5]decan-6-one
CID 14686607
2,2,7,7-tetraoxo-1,3,6,8-tetraoxa-2λ6,7λ6-dithiaspiro[4.4]nonan-4-one
CID 137411723

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one?
The IUPAC name of 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one (CID 170914086) is 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one?
The canonical SMILES for 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one is O=C1CS(=O)(=O)OC12CC2.
What is the InChIKey of 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one?
The InChIKey is MCKFUTDWSLTJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c6-4-3-10(7,8)9-5(4)1-2-5/h1-3H2.
What are the key properties of 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one?
5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one has a molecular weight of 162.17 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-4-oxa-5λ6-thiaspiro[2.4]heptan-7-one is sourced from PubChem (CID 170914086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).