3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione

C13H18O4S2 — CID 54460531

IUPAC3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESCCCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O
InChIInChI=1S/C13H18O4S2/c1-2-3-9(14)11-10(15)6-13(17-12(11)16)7-18-4-5-19-8-13/h11H,2-8H2,1H3
InChIKeyXBHNLERBRJBECW-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.71
Rot. Bonds3

About 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione

3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (PubChem CID 54460531) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
PubChem CID54460531
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESCCCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O
InChIInChI=1S/C13H18O4S2/c1-2-3-9(14)11-10(15)6-13(17-12(11)16)7-18-4-5-19-8-13/h11H,2-8H2,1H3
InChIKeyXBHNLERBRJBECW-UHFFFAOYSA-N
XLogP1.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
CID 15754107
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-Butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 54124126
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
5-Methyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 70388827
S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
CID 88707999
S-[6-oxo-6-(2-oxooxepan-3-yl)hexyl] ethanethioate
CID 169121129
Tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate
CID 80638949

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The IUPAC name of 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (CID 54460531) is 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.
What is the SMILES notation for 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The canonical SMILES for 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is CCCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O.
What is the InChIKey of 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The InChIKey is XBHNLERBRJBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-2-3-9(14)11-10(15)6-13(17-12(11)16)7-18-4-5-19-8-13/h11H,2-8H2,1H3.
What are the key properties of 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione has a molecular weight of 302.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is sourced from PubChem (CID 54460531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).