chempirical

Tetrahydrothiophen-3-one

C4H6OSCAS 1003-04-9102.15 g/mol

Open in Covalent MOL file
OS
KetoneSulfide

Properties

Molecular formula
C4H6OS
Molar mass
102.15 g/mol
Exact mass
102.0139 Da
Boiling point
58.2–58.4 °C (at 7 Torr)
logP
0.69Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,549 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
1003-04-9
SMILES
O=C1CCSC1
InChIKey
DSXFPRKPFJRPIB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2

Weigh it out

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

Names and synonyms

12 names
  • 3(2H)-Thiophenone, dihydro-
  • Dihydro-3(2H)-thiophenone
  • 3-Thiophanone
  • 3-Thiacyclopentanone
  • 4,5-Dihydrothiophen-3(2H)-one
  • 3-Oxo-2,3,4,5-tetrahydrothiophene
  • 3-Oxotetrahydrothiophene
  • Thiolan-3-one
  • NSC 241151
  • Dihydrothiophen-3-one
  • Tetrahydrothien-3-one
  • Dihydrothien-3(2H)-one

Work with Tetrahydrothiophen-3-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

Tetrahydrothiopyran-3-one19090-03-070 % similar Tetrahydrothiopyran-4-one1072-72-667 % similar 3-Thietanone22131-92-656 % similar 1,4-Cyclohexanedione637-88-739 % similar Thiodipropionic acid111-17-138 % similar (Ethylenedithio)diacetic acid7244-02-238 % similar Cyclobutanone1191-95-335 % similar Cyclopentanone120-92-335 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook