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

C12H16O4S2 — CID 54141824

IUPAC3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESCCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O
InChIInChI=1S/C12H16O4S2/c1-2-8(13)10-9(14)5-12(16-11(10)15)6-17-3-4-18-7-12/h10H,2-7H2,1H3
InChIKeyOBPYWANNENEXFY-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.32
Rot. Bonds2

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

3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (PubChem CID 54141824) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.

Molecular Properties

Compound Name3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
PubChem CID54141824
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESCCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O
InChIInChI=1S/C12H16O4S2/c1-2-8(13)10-9(14)5-12(16-11(10)15)6-17-3-4-18-7-12/h10H,2-7H2,1H3
InChIKeyOBPYWANNENEXFY-UHFFFAOYSA-N
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The IUPAC name of 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (CID 54141824) is 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.
What is the SMILES notation for 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The canonical SMILES for 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is CCC(=O)C1C(=O)CC2(CSCCSC2)OC1=O.
What is the InChIKey of 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The InChIKey is OBPYWANNENEXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-2-8(13)10-9(14)5-12(16-11(10)15)6-17-3-4-18-7-12/h10H,2-7H2,1H3.
What are the key properties of 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione has a molecular weight of 288.39 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is sourced from PubChem (CID 54141824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).