4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C11H14O2S — CID 83234010

IUPAC4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC1CCCc2scc(C(=O)O)c21
InChIInChI=1S/C11H14O2S/c1-2-7-4-3-5-9-10(7)8(6-14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyGWURPXPMXABIQA-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.28
Rot. Bonds2

About 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 83234010) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID83234010
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC1CCCc2scc(C(=O)O)c21
InChIInChI=1S/C11H14O2S/c1-2-7-4-3-5-9-10(7)8(6-14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyGWURPXPMXABIQA-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 83234010) is 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CCC1CCCc2scc(C(=O)O)c21.
What is the InChIKey of 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is GWURPXPMXABIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-7-4-3-5-9-10(7)8(6-14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13).
What are the key properties of 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 210.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 83234010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).