ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate

C12H14O3S — CID 46845094

IUPACethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate
SMILESCCOC(=O)O[C@@H]1CC=C[C@H]1c1ccsc1
InChIInChI=1S/C12H14O3S/c1-2-14-12(13)15-11-5-3-4-10(11)9-6-7-16-8-9/h3-4,6-8,10-11H,2,5H2,1H3/t10-,11+/m0/s1
InChIKeyFSFVBFUVLQNYRM-WDEREUQCSA-N
MW238.31 g/mol
LogP3.33
Rot. Bonds3

About ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate

ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate (PubChem CID 46845094) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate
PubChem CID46845094
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate
SMILESCCOC(=O)O[C@@H]1CC=C[C@H]1c1ccsc1
InChIInChI=1S/C12H14O3S/c1-2-14-12(13)15-11-5-3-4-10(11)9-6-7-16-8-9/h3-4,6-8,10-11H,2,5H2,1H3/t10-,11+/m0/s1
InChIKeyFSFVBFUVLQNYRM-WDEREUQCSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate?
The IUPAC name of ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate (CID 46845094) is ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate.
What is the SMILES notation for ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate?
The canonical SMILES for ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate is CCOC(=O)O[C@@H]1CC=C[C@H]1c1ccsc1.
What is the InChIKey of ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate?
The InChIKey is FSFVBFUVLQNYRM-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-14-12(13)15-11-5-3-4-10(11)9-6-7-16-8-9/h3-4,6-8,10-11H,2,5H2,1H3/t10-,11+/m0/s1.
What are the key properties of ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate?
ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate has a molecular weight of 238.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(1R,2S)-2-thiophen-3-ylcyclopent-3-en-1-yl] carbonate is sourced from PubChem (CID 46845094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).