3-Acetylbenzothiophene

C10H8OSCAS 26168-40-1176.23 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C10H8OS
Molar mass
176.23 g/mol
Exact mass
176.0296 Da
logP
3.10Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
26168-40-1
SMILES
CC(=O)C1=CSC2=CC=CC=C21
InChIKey
ZTTZKDDWXHQKSY-UHFFFAOYSA-N
InChI
InChI=1S/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3-Acetylthianaphthene

Work with 3-Acetylbenzothiophene

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-carboxylic acid5381-25-959 % similar 1,2-Diacetylbenzene704-00-757 % similar 1-Acetylnaphthalene941-98-050 % similar 2-Acetyl-3-methylbenzo[B]thiophene18781-31-247 % similar 9-Acetylphenanthrene2039-77-247 % similar 4-Acetyl-1-naphthalenecarboxylic acid131986-05-546 % similar 3-Acetylindole703-80-046 % similar 2-Acetylbenzoic acid577-56-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylbenzo(b)thiophene-2-carboxaldehyde22053-74-3 2-Acetylbenzothiophene22720-75-8 3-Phenoxythiophene63285-84-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook