5-Methylbenzo[b]thiophene

C9H8SCAS 14315-14-1148.22 g/mol

Open in Covalent MOL file
S

Properties

Molecular formula
C9H8S
Molar mass
148.22 g/mol
Exact mass
148.0347 Da
Melting point
20.5 °C
Boiling point
105–110 °C (at 3 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 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
14315-14-1
SMILES
Cc1ccc2sccc2c1
InChIKey
DOHZWDWNQFZIKH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzo[b]thiophene, 5-methyl-
  • 5-Methylbenzothiophene
  • 5-Methyl-1-benzothiophene
  • 5-Methylbenzo(b)thiophene

Work with 5-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

Benzo[1,2-B:4,5-B']dithiophene267-65-254 % similar Benzo(b)thiophen-5-amine20532-28-952 % similar 5-Chlorobenzo(b)thiophene20532-33-652 % similar 5-Bromobenzo[B]thiophene4923-87-952 % similar 2,6-Dimethylnaphthalene581-42-050 % similar 2,7-Dimethylnaphthalene582-16-148 % similar 2,8-Dimethyldibenzothiophene1207-15-446 % similar Benzothiophene95-15-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methylbenzothiophene1195-14-8 3-Methylbenzothiophene1455-18-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook