ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate

C10H14O3S — CID 166955213

IUPACethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate
SMILESCCOC(=O)C12CCC(=O)C(CS1)C2
InChIInChI=1S/C10H14O3S/c1-2-13-9(12)10-4-3-8(11)7(5-10)6-14-10/h7H,2-6H2,1H3
InChIKeyPCWGNJMICOTCLD-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.40
Rot. Bonds2

About ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate

ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate (PubChem CID 166955213) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate
PubChem CID166955213
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate
SMILESCCOC(=O)C12CCC(=O)C(CS1)C2
InChIInChI=1S/C10H14O3S/c1-2-13-9(12)10-4-3-8(11)7(5-10)6-14-10/h7H,2-6H2,1H3
InChIKeyPCWGNJMICOTCLD-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate (CID 166955213) is ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate is CCOC(=O)C12CCC(=O)C(CS1)C2.
What is the InChIKey of ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate?
The InChIKey is PCWGNJMICOTCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-13-9(12)10-4-3-8(11)7(5-10)6-14-10/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate?
ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-thiabicyclo[3.2.1]octane-5-carboxylate is sourced from PubChem (CID 166955213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).