2-Acetyl-3-methylbenzo[B]thiophene

C₁₁H₁₀OSCAS 18781-31-2190.26 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₁₁H₁₀OS
Molar mass: 190.26 g/mol
Exact mass: 190.0452 Da
logP: 3.41Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation80% of notifiers

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

18781-31-2

SMILES

CC1=C(SC2=CC=CC=C12)C(=O)C

InChIKey

HBTQKSGOEOVCBN-UHFFFAOYSA-N

InChI

InChI=1S/C11H10OS/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3

Weigh it out

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

Work with 2-Acetyl-3-methylbenzo[B]thiophene

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

2-Acetyl-5-chloro-3-methylthianaphthene51527-18-562 % similar 3-Methylbenzo[b]thiophene-2-acetic acid1505-52-848 % similar 3-Methylbenzo(b)thiophene-2-carboxaldehyde22053-74-347 % similar 3-Acetylbenzothiophene26168-40-147 % similar 2-Acetylbenzothiophene22720-75-844 % similar 2-Acetylbenzothiazole1629-78-343 % similar 3-Chlorobenzo(b)thiophene-2-carbonyl chloride21815-91-841 % similar Methyl 3-chlorobenzo[B]thiophene-2-carboxylate21211-07-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Methoxyphenyl)thiophene42545-43-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook