4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C9H10O2S — CID 2063443

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
InChIKeyROLXOQXKNDKXTA-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.33
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 2063443) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID2063443
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11)
InChIKeyROLXOQXKNDKXTA-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 2063443) is 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is ROLXOQXKNDKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2,(H,10,11).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 182.24 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 2063443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).