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

C9H10O2S — CID 62841259

IUPAC4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)C1CCCc2sccc21
InChIInChI=1S/C9H10O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H,10,11)
InChIKeyXGGAZRNXSISDNN-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.25
Rot. Bonds1

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

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (PubChem CID 62841259) 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-4-carboxylic acid.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
PubChem CID62841259
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)C1CCCc2sccc21
InChIInChI=1S/C9H10O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H,10,11)
InChIKeyXGGAZRNXSISDNN-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 86242299

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid (CID 62841259) is 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid is O=C(O)C1CCCc2sccc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
The InChIKey is XGGAZRNXSISDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H,10,11).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid?
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid has a molecular weight of 182.24 g/mol, XLogP of 2.25, 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-4-carboxylic acid is sourced from PubChem (CID 62841259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).