chempirical

Tetrahydrothiopyran-4-one

C5H8OSCAS 1072-72-6116.18 g/mol

Open in Covalent MOL file
OS
KetoneSulfide

Properties

Molecular formula
C5H8OS
Molar mass
116.18 g/mol
Exact mass
116.0296 Da
Melting point
65–66 °C
logP
1.08Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 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
1072-72-6
SMILES
O=C1CCSCC1
InChIKey
OVRJVKCZJCNSOW-UHFFFAOYSA-N
InChI
InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2

Weigh it out

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

Names and synonyms

16 names · show all
  • 4H-Thiopyran-4-one, tetrahydro-
  • Tetrahydro-4H-thiopyran-4-one
  • Penthianone
  • 4-Thiacyclohexanone
  • 1-Thiacyclohexan-4-one
  • 2,3,5,6-Tetrahydro-4-thiopyranone
  • Tetrahydro-1-thio-4-pyrone
  • Tetrahydro-4-thiopyrone
  • 4-Oxothiane
  • Tetrahydro-1-thio-γ-pyrone
  • 4-Oxotetrahydrothiopyran
  • 4-Thianone
  • Tetrahydrothiapyran-4-one
  • 4-Thiacyclohexan-1-one
  • NSC 41599
  • Dihydro-2H-thiopyran-4(3H)-one

Work with Tetrahydrothiopyran-4-one

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

Tetrahydrothiophen-3-one1003-04-967 % similar 1,4-Cyclohexanedione637-88-753 % similar Thiodipropionic acid111-17-148 % similar Cyclobutanone1191-95-347 % similar Cyclopentanone120-92-347 % similar Cyclohexanone108-94-144 % similar Cyclodecanone1502-06-344 % similar 3-Thietanone22131-92-644 % similar

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

Same formula

Dihydro-2-methyl-3(2H)-thiophenone13679-85-1 Tetrahydrothiopyran-3-one19090-03-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook