chempirical

Trithioacetone

C9H18S3CAS 828-26-2222.42 g/mol

Open in Covalent MOL file
SSS
Sulfide

Properties

Molecular formula
C9H18S3
Molar mass
222.42 g/mol
Exact mass
222.0571 Da
Density
1.073 g/mL (at 20 °C)
Melting point
227 °C
Boiling point
105–107 °C (at 10 Torr)
logP
4.41Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
828-26-2
SMILES
CC1(C)SC(C)(C)SC(C)(C)S1
InChIKey
NBNWHQAWKFYFKI-UHFFFAOYSA-N
InChI
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

Weigh it out

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

Names and synonyms

7 names
  • 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-
  • s-Trithiane, 2,2,4,4,6,6-hexamethyl-
  • s-Trithiane, hexamethyl-
  • 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
  • Hexamethyl-s-trithiane
  • 2,2,4,4,6,6-Hexamethyl-s-trithiane
  • Hexamethyl-1,3,5-trithiane

Work with Trithioacetone

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

tert-Butyl sulfide107-47-138 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia