5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid

C9H7FO2S — CID 83908153

IUPAC5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccc(F)cc21
InChIInChI=1S/C9H7FO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyVTSUXUZICXRANW-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.10
Rot. Bonds1

About 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid

5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid (PubChem CID 83908153) has the molecular formula C9H7FO2S and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid
PubChem CID83908153
Molecular FormulaC9H7FO2S
Molecular Weight198.22 g/mol
Exact Mass198.02
IUPAC Name5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1CSc2ccc(F)cc21
InChIInChI=1S/C9H7FO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12)
InChIKeyVTSUXUZICXRANW-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83913289
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-(2,4-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanone
CID 105085086
1-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 81179375
2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60940880
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 84704436
(1S)-5-fluoro-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 55265005
1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338
2-(1-aminocyclobutyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 79852067
N-cyclohexyl-8-fluoro-3,3a,4,9b-tetrahydrothiochromeno[4,3-c][1,2]oxazole-1-carboxamide
CID 46933845

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid (CID 83908153) is 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid is O=C(O)C1CSc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is VTSUXUZICXRANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-3,7H,4H2,(H,11,12).
What are the key properties of 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid?
5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dihydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 83908153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).