2-Methyl-1,3-dithiane
Properties
- Molecular formula
- C5H10S2
- Molar mass
- 134.25 g/mol
- Exact mass
- 134.0224 Da
- Boiling point
- 66 °C (at 5 Torr)
- logP
- 2.20Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation50% of notifiers
- H319 Causes serious eye irritation50% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
6007-26-7SMILES
CC1SCCCS1InChIKey
KXROTPXCYDXGSC-UHFFFAOYSA-NInChI
InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.71 (q, J = 7.0 Hz, 1H), 2.67 (t, J = 7.0 Hz, 4H), 2.27 (quint, J = 7.0 Hz, 2H), 1.66 (d, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 37.3, 28.9, 27.8, 24.1.[M + H]+
[M + H]+ Calcd for C5H11S2 135.0297[M + Na]+
[M + Na]+ Calcd for C5H10NaS2 157.0116[M − H]−
[M − H]− Calcd for C5H9S2 133.0151Elemental analysis
Anal. Calcd for C5H10S2: C, 44.73; H, 7.51; S, 47.76.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 1,3-Dithiane, 2-methyl-
- m-Dithiane, 2-methyl-
- Acetaldehyde, cyclic trimethylene mercaptal
- 2-Methyl-m-dithiane
- 2-Methyl-1,3-dithian
- NSC 249337
Work with 2-Methyl-1,3-dithiane
Similar compounds
2-Trimethylsilyl-1,3-dithiane13411-42-241 % similar
Ethyl 1,3-dithiane-2-carboxylate20462-00-431 % similar
Propylene sulfide1072-43-130 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.