ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate

C12H18O6S — CID 106469805

IUPACethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(C2CCS(=O)(=O)C2)COCCC1=O
InChIInChI=1S/C12H18O6S/c1-2-18-11(14)12(8-17-5-3-10(12)13)9-4-6-19(15,16)7-9/h9H,2-8H2,1H3
InChIKeyFMHFTFDUMILCPM-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.04
Rot. Bonds3

About ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate

ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate (PubChem CID 106469805) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate
PubChem CID106469805
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Nameethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(C2CCS(=O)(=O)C2)COCCC1=O
InChIInChI=1S/C12H18O6S/c1-2-18-11(14)12(8-17-5-3-10(12)13)9-4-6-19(15,16)7-9/h9H,2-8H2,1H3
InChIKeyFMHFTFDUMILCPM-UHFFFAOYSA-N
XLogP-0.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.04
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate (CID 106469805) is ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(C2CCS(=O)(=O)C2)COCCC1=O.
What is the InChIKey of ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate?
The InChIKey is FMHFTFDUMILCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-2-18-11(14)12(8-17-5-3-10(12)13)9-4-6-19(15,16)7-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate?
ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate has a molecular weight of 290.34 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-dioxothiolan-3-yl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).