6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

C10H7F3O2S — CID 67564381

IUPAC6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-2,4,8H,3H2,(H,14,15)
InChIKeyFSDSEFUBJXZULS-UHFFFAOYSA-N
MW248.22 g/mol
LogP2.81
Rot. Bonds1

About 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 67564381) has the molecular formula C10H7F3O2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID67564381
Molecular FormulaC10H7F3O2S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)C1Cc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-2,4,8H,3H2,(H,14,15)
InChIKeyFSDSEFUBJXZULS-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 67564381) is 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is O=C(O)C1Cc2ccc(C(F)(F)F)cc2S1.
What is the InChIKey of 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is FSDSEFUBJXZULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2S/c11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-2,4,8H,3H2,(H,14,15).
What are the key properties of 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 248.22 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 67564381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).