3-Methylbenzothiophene

C9H8SCAS 1455-18-1148.22 g/mol

Open in Covalent MOL file
S

Properties

Molecular formula
C9H8S
Molar mass
148.22 g/mol
Exact mass
148.0347 Da
Density
1.119 g/mL (at 20 °C)
Melting point
−39.66 °C
Boiling point
108–109 °C (at 12 Torr)
logP
3.21Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
1455-18-1
SMILES
Cc1csc2ccccc12
InChIKey
SEBRPHZZSLCDRQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzo[b]thiophene, 3-methyl-
  • 3-Methylbenzo[b]thiophene
  • 3-Methylthianaphthene
  • 3-Methyl-1-thiaindene
  • NSC 267241
  • 3-Methyl-1-benzothiophene

Work with 3-Methylbenzothiophene

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

3,5-Dimethylthianaphthene1964-45-055 % similar 5-Fluoro-3-methyl-benzo[b]thiophene17514-63-552 % similar 5-Chloro-3-methylbenzo[b]thiophene19404-18-352 % similar 3-Bromo-1-benzothiophene7342-82-750 % similar 1,4-Dimethylnaphthalene571-58-446 % similar 3-Acetylbenzothiophene26168-40-145 % similar (1-Benzothiophen-3-yl)boronic acid113893-08-645 % similar Benzo[b]thiophene-3-carboxaldehyde5381-20-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methylbenzothiophene1195-14-8 5-Methylbenzo[b]thiophene14315-14-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook