2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane
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
Hazards
Warning
- H302 Harmful if swallowed99.1% of notifiers
Aggregated from 1,378 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
55704-78-4SMILES
CC1(O)CSC(C)(O)CS1InChIKey
NHKIYYMFGJBOTK-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.35 (s, 4H), 2.00 (br s, 2H), 1.62 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 76.2, 42.6, 28.8.[M + H]+
[M + H]+ Calcd for C6H13O2S2 181.0351[M + Na]+
[M + Na]+ Calcd for C6H12NaO2S2 203.0171[M − H]−
[M − H]− Calcd for C6H11O2S2 179.0206Elemental analysis
Anal. Calcd for C6H12O2S2: C, 39.97; H, 6.71; S, 35.57.Weigh it out
Type any one amount. The others follow from the molar mass.
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
Similar compounds
Tanimoto similarity of circular fingerprints over the whole catalogue.