ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate

C9H14O4S — CID 166523931

IUPACethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCS(=O)(=O)C2
InChIInChI=1S/C9H14O4S/c1-2-13-8(10)7-5-9(7)3-4-14(11,12)6-9/h7H,2-6H2,1H3
InChIKeyMJCOPJSGROTUBH-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.37
Rot. Bonds2

About ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate

ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate (PubChem CID 166523931) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
PubChem CID166523931
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Nameethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCS(=O)(=O)C2
InChIInChI=1S/C9H14O4S/c1-2-13-8(10)7-5-9(7)3-4-14(11,12)6-9/h7H,2-6H2,1H3
InChIKeyMJCOPJSGROTUBH-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate (CID 166523931) is ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate is CCOC(=O)C1CC12CCS(=O)(=O)C2.
What is the InChIKey of ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
The InChIKey is MJCOPJSGROTUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-13-8(10)7-5-9(7)3-4-14(11,12)6-9/h7H,2-6H2,1H3.
What are the key properties of ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate?
ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dioxo-5λ6-thiaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 166523931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).