ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate

C9H14O2S — CID 89174964

IUPACethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=CSC(CC)C1
InChIInChI=1S/C9H14O2S/c1-3-8-5-7(6-12-8)9(10)11-4-2/h6,8H,3-5H2,1-2H3
InChIKeyYUKLGNKVIKRKES-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate

ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 89174964) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate
PubChem CID89174964
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Nameethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=CSC(CC)C1
InChIInChI=1S/C9H14O2S/c1-3-8-5-7(6-12-8)9(10)11-4-2/h6,8H,3-5H2,1-2H3
InChIKeyYUKLGNKVIKRKES-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate (CID 89174964) is ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=CSC(CC)C1.
What is the InChIKey of ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is YUKLGNKVIKRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-8-5-7(6-12-8)9(10)11-4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate?
ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 89174964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).