chempirical

Dihydro-2-methyl-3(2H)-thiophenone

C5H8OSCAS 13679-85-1116.18 g/mol

Open in Covalent MOL file
SO
KetoneSulfide

Properties

Molecular formula
C5H8OS
Molar mass
116.18 g/mol
Exact mass
116.0296 Da
Density
0.958–0.97 g/mL
Boiling point
82 °C (at 28 Torr)
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 1,448 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
13679-85-1
SMILES
CC1SCCC1=O
InChIKey
YMZZPMVKABUEBL-UHFFFAOYSA-N
InChI
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • 3(2H)-Thiophenone, dihydro-2-methyl-
  • 2-Methyltetrahydrothiophen-3-one
  • 2-Methyl-3-oxotetrahydrothiophene
  • 2-Methylthiophan-3-one
  • Dihydro-2-methyl-3-thiophenone
  • 2-Methyl-4,5-dihydro-3(2H)-thiophenone
  • 2-Methylthiolan-3-one

Work with Dihydro-2-methyl-3(2H)-thiophenone

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

Methyl tetrahydro-3-oxo-2-thiophenecarboxylate2689-69-244 % similar 2-Methyl-1,3-cyclopentanedione765-69-540 % similar 2-Methyl-1,3-cyclohexanedione1193-55-137 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-635 % similar 2-Methylcyclopentanone1120-72-534 % similar 2-Methyl-3-hexanone7379-12-634 % similar Coffee furanone3188-00-933 % similar Methyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate4160-61-633 % similar

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

Same formula

Tetrahydrothiopyran-4-one1072-72-6 Tetrahydrothiopyran-3-one19090-03-0

Elsewhere

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