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

C9H9ClO2S — CID 83910063

IUPAC2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)C1CCCc2cc(Cl)sc21
InChIInChI=1S/C9H9ClO2S/c10-7-4-5-2-1-3-6(9(11)12)8(5)13-7/h4,6H,1-3H2,(H,11,12)
InChIKeyLIVNSXYRMFLUFK-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.91
Rot. Bonds1

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

2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid (PubChem CID 83910063) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid
PubChem CID83910063
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid
SMILESO=C(O)C1CCCc2cc(Cl)sc21
InChIInChI=1S/C9H9ClO2S/c10-7-4-5-2-1-3-6(9(11)12)8(5)13-7/h4,6H,1-3H2,(H,11,12)
InChIKeyLIVNSXYRMFLUFK-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid (CID 83910063) is 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid is O=C(O)C1CCCc2cc(Cl)sc21.
What is the InChIKey of 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid?
The InChIKey is LIVNSXYRMFLUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c10-7-4-5-2-1-3-6(9(11)12)8(5)13-7/h4,6H,1-3H2,(H,11,12).
What are the key properties of 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid?
2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid has a molecular weight of 216.69 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 83910063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).