chempirical

2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane

C6H12O2S2CAS 55704-78-4180.28 g/mol

Open in Covalent MOL file
HOSOHS
AlcoholSulfide

Properties

Molecular formula
C6H12O2S2
Molar mass
180.28 g/mol
Exact mass
180.0279 Da
Melting point
136–138 °C
logP
0.88Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
55704-78-4
SMILES
CC1(O)CSC(C)(O)CS1
InChIKey
NHKIYYMFGJBOTK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

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Names and synonyms

6 names
  • 1,4-Dithiane-2,5-diol, 2,5-dimethyl-
  • p-Dithiane-,2,5-diol, 2,5-dimethyl-
  • 2,5-Dimethyl-1,4-dithiane-2,5-diol
  • 2,5-Dimethyl-1,4-dithian-2,5-diol
  • NSC 176174
  • 2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane

Work with 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane

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-Amyl alcohol75-85-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook