3-Methylbenzo[b]thiophene-2-acetic acid

C11H10O2SCAS 1505-52-8206.26 g/mol

Open in Covalent MOL file
OHOS
Carboxylic acid

Properties

Molecular formula
C11H10O2S
Molar mass
206.26 g/mol
Exact mass
206.0402 Da
Melting point
150.4–152 °C
logP
2.84Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1505-52-8
SMILES
Cc1c(CC(=O)O)sc2ccccc12
InChIKey
MFVMWBIORCNCNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzo[b]thiophene-2-acetic acid, 3-methyl-
  • 2-(3-Methylbenzo[b]thiophen-2-yl)acetic acid
  • 2-(3-Methyl-1-benzothiophen-2-yl)acetic acid

Work with 3-Methylbenzo[b]thiophene-2-acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzo[b]thiophene-3-acetic acid1131-09-550 % similar 2-Acetyl-3-methylbenzo[B]thiophene18781-31-248 % similar 2-(2,3-Dimethylphenyl)acetic acid30981-98-744 % similar (2-Methylphenyl)acetic acid644-36-044 % similar 2-Methyl-1H-indole-3-acetic acid1912-43-243 % similar 1-Methyl-3-indoleacetic acid1912-48-743 % similar 1,2-Benzenediacetic acid7500-53-043 % similar 3-Methylbenzo(b)thiophene-2-carboxaldehyde22053-74-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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