2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C10H12O2S — CID 20676172

IUPAC2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C10H12O2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12)
InChIKeyMNKOBGAJQPXWSF-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.63
Rot. Bonds1

About 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 20676172) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID20676172
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C10H12O2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12)
InChIKeyMNKOBGAJQPXWSF-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
2-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388911
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155388917
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
2-(tetrazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 122171945
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
2-[(2-methoxy-2-methylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 103018181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 20676172) is 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is MNKOBGAJQPXWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 196.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 20676172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).