3-Methylbenzo(b)thiophene-2-carboxaldehyde

C10H8OSCAS 22053-74-3176.23 g/mol

Open in Covalent MOL file
SO
Aldehyde

Properties

Molecular formula
C10H8OS
Molar mass
176.23 g/mol
Exact mass
176.0296 Da
logP
3.02Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
22053-74-3
SMILES
CC1=C(SC2=CC=CC=C12)C=O
InChIKey
DRZGHNXLEQHVHB-UHFFFAOYSA-N
InChI
InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3

Weigh it out

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

Names and synonyms

1 names
  • 3-Methylbenzo[B]thiophene-2-carboxaldehyde

Work with 3-Methylbenzo(b)thiophene-2-carboxaldehyde

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-3-methylbenzo[B]thiophene18781-31-247 % similar Dibenzo[B,D]thiophene-4-carbaldehyde23985-81-146 % similar 3-Methylbenzo[b]thiophene-2-acetic acid1505-52-843 % similar Benzo[b]thiophene-3-carboxaldehyde5381-20-442 % similar Dibenzothiophene132-65-041 % similar Thioxanthone492-22-839 % similar 9,10-Anthracenedicarboxaldehyde7044-91-939 % similar 9,10-Dimethylanthracene781-43-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Acetylbenzothiophene22720-75-8 3-Acetylbenzothiophene26168-40-1 3-Phenoxythiophene63285-84-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook