ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate

C12H18O3S — CID 70998067

IUPACethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=CSC(C2CCOCC2)C1
InChIInChI=1S/C12H18O3S/c1-2-15-12(13)10-7-11(16-8-10)9-3-5-14-6-4-9/h8-9,11H,2-7H2,1H3
InChIKeyFDAMIFQMFYRAFP-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate

ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate (PubChem CID 70998067) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
PubChem CID70998067
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Nameethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=CSC(C2CCOCC2)C1
InChIInChI=1S/C12H18O3S/c1-2-15-12(13)10-7-11(16-8-10)9-3-5-14-6-4-9/h8-9,11H,2-7H2,1H3
InChIKeyFDAMIFQMFYRAFP-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate (CID 70998067) is ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=CSC(C2CCOCC2)C1.
What is the InChIKey of ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is FDAMIFQMFYRAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-15-12(13)10-7-11(16-8-10)9-3-5-14-6-4-9/h8-9,11H,2-7H2,1H3.
What are the key properties of ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate?
ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 242.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 70998067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).