1,1-Dioxo-tetrahydro-thiopyran-4-one

C₅H₈O₃SCAS 17396-35-9148.18 g/mol

Open in Covalent MOL file

Ketone Sulfone

Properties

Molecular formula: C₅H₈O₃S
Molar mass: 148.18 g/mol
Exact mass: 148.0194 Da
logP: -0.24Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction66.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17396-35-9

SMILES

C1CS(=O)(=O)CCC1=O

InChIKey

XFMQGQAAHOGFQS-UHFFFAOYSA-N

InChI

InChI=1S/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2

Weigh it out

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

Work with 1,1-Dioxo-tetrahydro-thiopyran-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

1,4-Cyclohexanedione637-88-747 % similar Cyclobutanone1191-95-342 % similar Cyclopentanone120-92-342 % similar Sulfolane126-33-042 % similar Cyclohexanone108-94-140 % similar Cyclodecanone1502-06-340 % similar Cycloheptanone502-42-140 % similar Cyclooctanone502-49-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook