1,4-Dithiane-2,5-diol
Properties
- Molecular formula
- C4H8O2S2
- Molar mass
- 152.23 g/mol
- Exact mass
- 151.9966 Da
- Melting point
- 138–143 °C
- logP
- 0.10Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 0
Hazards
Danger
- H302 Harmful if swallowed95.2% of notifiers
- H317 May cause an allergic skin reaction99.9% of notifiers
- H318 Causes serious eye damage98% of notifiers
- H412 Harmful to aquatic life with long lasting effects95.3% of notifiers
Aggregated from 1,439 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P501
Identifiers
CAS number
40018-26-6SMILES
OC1CSC(O)CS1InChIKey
YUIOPHXTILULQC-UHFFFAOYSA-NInChI
InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.46 (t, J = 7.0 Hz, 2H), 3.35 (d, J = 7.0 Hz, 4H), 2.00 (br s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 71.1, 35.6.[M + H]+
[M + H]+ Calcd for C4H9O2S2 153.0038[M + Na]+
[M + Na]+ Calcd for C4H8NaO2S2 174.9858[M − H]−
[M − H]− Calcd for C4H7O2S2 150.9893Elemental analysis
Anal. Calcd for C4H8O2S2: C, 31.56; H, 5.30; S, 42.12.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- 2,5-Dihydroxy-1,4-dithiane
- Mercaptoacetaldehyde dimer
- p-Dithiane-2,5-diol
- 1,4-Dithian-2,5-diol
- NSC 106280