ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate

C10H14O2S — CID 13466891

IUPACethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1SC2C=CC1CC2
InChIInChI=1S/C10H14O2S/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3
InChIKeyFKNZEIXOZQWDQX-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.00
Rot. Bonds2

About ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 13466891) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID13466891
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Nameethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)C1SC2C=CC1CC2
InChIInChI=1S/C10H14O2S/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3
InChIKeyFKNZEIXOZQWDQX-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 13466891) is ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)C1SC2C=CC1CC2.
What is the InChIKey of ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is FKNZEIXOZQWDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-12-10(11)9-7-3-5-8(13-9)6-4-7/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 13466891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).