chempirical

4,5,6,7-Tetrahydro-4-oxothionaphthene

C8H8OSCAS 13414-95-4152.21 g/mol

Open in Covalent MOL file
OS
Ketone

Properties

Molecular formula
C8H8OS
Molar mass
152.21 g/mol
Exact mass
152.0296 Da
Melting point
35.5–37 °C
Boiling point
102–110 °C (at 2 Torr)
logP
2.27Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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, 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
13414-95-4
SMILES
O=C1CCCc2sccc21
InChIKey
GJEKNELSXNSYAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2

Weigh it out

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

Names and synonyms

16 names · show all
  • 6,7-Dihydrobenzo[B]thiophen-4(5H)-one
  • Benzo[b]thiophen-4(5H)-one, 6,7-dihydro-
  • 4-Keto-4,5,6,7-Tetrahydrothianaphthene
  • 4,5,6,7-Tetrahydro-4-benzo[b]thiophenone
  • 4-Oxo-4,5,6,7-tetrahydrothianaphthene
  • 4,5,6,7-Tetrahydrothianaphthen-4-one
  • 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene
  • 6,7-Dihydrobenzothiophen-4(5H)-one
  • 6,7-Dihydro-1-benzo[b]thiophen-4(5H)-one
  • 6,7-Dihydro-1-benzothiophen-4(5H)-one
  • NSC 99002
  • 4,5,6,7-Tetrahydrobenzothiophen-4-one
  • 6,7-Dihydro-4-benzo[b]thiophenone
  • 6,7-Dihydrobenzo[b]thiophen-4-one
  • 6,7-Dihydro-4(5H)-benzothiophene
  • 6,7-Dihydrobenzo[b]thien-4(5H)-one

Work with 4,5,6,7-Tetrahydro-4-oxothionaphthene

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

1-Tetralone529-34-047 % similar 6-Amino-1,2,3,4-tetrahydronaphthalen-1-one3470-53-945 % similar 1,5,6,7-Tetrahydro-4H-indol-4-one13754-86-444 % similar 6,7-Dihydro-4(5H)-benzofuranone16806-93-244 % similar 6,7-Dihydro-5H-isoquinolin-8-one21917-88-442 % similar 5,6,7,8-Tetrahydroquinolinone-553400-41-242 % similar 5-Bromo-1-tetralone68449-30-942 % similar Benzosuberone826-73-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Methylthio)benzaldehyde3446-89-7 Cyclopropyl-2-thienylmethanone6193-47-1 2-(Methylthio) benzaldehyde7022-45-9 4-(2-Thienyl)-3-buten-2-one874-83-9 Phenyl thioacetate934-87-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook