3-Thietanone

C3H4OSCAS 22131-92-688.12 g/mol

Open in Covalent MOL file
OS
KetoneSulfide

Properties

Molecular formula
C3H4OS
Molar mass
88.12 g/mol
Exact mass
87.9983 Da
logP
0.30Crippen 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
22131-92-6
SMILES
C1C(=O)CS1
InChIKey
DQOHDRDDPZNSQI-UHFFFAOYSA-N
InChI
InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2

Weigh it out

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

Names and synonyms

1 names
  • Thietan-3-one

Work with 3-Thietanone

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-one1003-04-956 % similar Tetrahydrothiopyran-3-one19090-03-050 % similar Tetrahydrothiopyran-4-one1072-72-644 % similar Thiodiglycolic acid123-93-342 % similar 1,4-Oxathiane-2,6-dione3261-87-842 % similar 1,4-Cyclohexanedione637-88-740 % similar 1,1'-Dimethyl 2,2'-thiobis(acetate)16002-29-236 % similar Cyclobutanone1191-95-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook