ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate

C12H18O3S — CID 71254816

IUPACethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1SC2(CCCCC2)CC1=O
InChIInChI=1S/C12H18O3S/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3
InChIKeyHRTHZTZMEIXVQL-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.33
Rot. Bonds2

About ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate

ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate (PubChem CID 71254816) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
PubChem CID71254816
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Nameethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
SMILESCCOC(=O)C1SC2(CCCCC2)CC1=O
InChIInChI=1S/C12H18O3S/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3
InChIKeyHRTHZTZMEIXVQL-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-1-thiaspiro[4.5]decane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate (CID 71254816) is ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate is CCOC(=O)C1SC2(CCCCC2)CC1=O.
What is the InChIKey of ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate?
The InChIKey is HRTHZTZMEIXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-15-11(14)10-9(13)8-12(16-10)6-4-3-5-7-12/h10H,2-8H2,1H3.
What are the key properties of ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate?
ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 71254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).