Methyl benzo(b)thiophene-2-carboxylate

C10H8O2SCAS 22913-24-2192.23 g/mol

Open in Covalent MOL file
OOS
Ester

Properties

Molecular formula
C10H8O2S
Molar mass
192.23 g/mol
Exact mass
192.0245 Da
logP
2.69Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
22913-24-2
SMILES
COC(=O)C1=CC2=CC=CC=C2S1
InChIKey
KRRAZMUPVIGDCU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3

Weigh it out

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

Names and synonyms

1 names
  • Methyl benzo[B]thiophene-2-carboxylate

Work with Methyl benzo(b)thiophene-2-carboxylate

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

Methyl 5-amino-1-benzothiophene-2-carboxylate20699-85-864 % similar 5-Bromo-benzo(b)thiophene-2-carboxylic acid methyl ester7312-11-064 % similar 2-Acetylbenzothiophene22720-75-858 % similar Dimethyl 2,3-naphthalenedicarboxylate13728-34-254 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-754 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-954 % similar Thianaphthene-2-carboxamide6314-42-754 % similar Methyl thenoate5380-42-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzo[b]thiophene-3-acetic acid1131-09-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook