3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione

C13H18O4S — CID 54124126

IUPAC3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
SMILESCCCC(=O)C1C(=O)CC2(CCCSC2)OC1=O
InChIInChI=1S/C13H18O4S/c1-2-4-9(14)11-10(15)7-13(17-12(11)16)5-3-6-18-8-13/h11H,2-8H2,1H3
InChIKeyNPTVLRFTAQFEGK-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.75
Rot. Bonds3

About 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione

3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione (PubChem CID 54124126) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
PubChem CID54124126
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
SMILESCCCC(=O)C1C(=O)CC2(CCCSC2)OC1=O
InChIInChI=1S/C13H18O4S/c1-2-4-9(14)11-10(15)7-13(17-12(11)16)5-3-6-18-8-13/h11H,2-8H2,1H3
InChIKeyNPTVLRFTAQFEGK-UHFFFAOYSA-N
XLogP1.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.75
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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Related Compounds

5-(Tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729828
3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
1-Oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 19912113
1-Oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 19912167
10-Methyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53663244
8-Propanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 53688264
3-Propanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 53911381
3-Propanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 53971562
3-Butanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 54009266
3-Propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 54141824
8-Butanoyl-6-oxa-2-thiaspiro[4.5]decane-7,9-dione
CID 54369096
3-Butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 54460531

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione (CID 54124126) is 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione is CCCC(=O)C1C(=O)CC2(CCCSC2)OC1=O.
What is the InChIKey of 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione?
The InChIKey is NPTVLRFTAQFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-4-9(14)11-10(15)7-13(17-12(11)16)5-3-6-18-8-13/h11H,2-8H2,1H3.
What are the key properties of 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione?
3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione has a molecular weight of 270.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 54124126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).