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

C9H12O3S2 — CID 15754107

IUPAC1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESO=C1CC(=O)OC2(CSCCSC2)C1
InChIInChI=1S/C9H12O3S2/c10-7-3-8(11)12-9(4-7)5-13-1-2-14-6-9/h1-6H2
InChIKeyZHFFVIAQMLCOBI-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.11
Rot. Bonds

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

1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (PubChem CID 15754107) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.

Molecular Properties

Compound Name1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
PubChem CID15754107
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione
SMILESO=C1CC(=O)OC2(CSCCSC2)C1
InChIInChI=1S/C9H12O3S2/c10-7-3-8(11)12-9(4-7)5-13-1-2-14-6-9/h1-6H2
InChIKeyZHFFVIAQMLCOBI-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The IUPAC name of 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione (CID 15754107) is 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione.
What is the SMILES notation for 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The canonical SMILES for 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is O=C1CC(=O)OC2(CSCCSC2)C1.
What is the InChIKey of 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
The InChIKey is ZHFFVIAQMLCOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c10-7-3-8(11)12-9(4-7)5-13-1-2-14-6-9/h1-6H2.
What are the key properties of 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione?
1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione has a molecular weight of 232.33 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-8,11-dithiaspiro[5.6]dodecane-2,4-dione is sourced from PubChem (CID 15754107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).