1,4-dithiane-2,5-diol

• ChemBase ID: 69619
• Molecular Formular: C4H8O2S2
• Molecular Mass: 152.23512
• Monoisotopic Mass: 151.9965715
• SMILES: S1C(CSC(C1)O)O
• Canonical SMILES: OC1SCC(SC1)O
• InChI: InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
• InChIKey: YUIOPHXTILULQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithiane-2,5-diol
• IUPAC Traditional name: 1,4-dithiane-2,5-diol
• Synonyms: 1,4-Dithiane-2,5-diol; Dithian; 1,4-Dithiane-2,5-diol; 2,5-Dihydroxy-1,4-dithiane; Mercaptoacetaldehyde dimer; 2,5-Dihydroxy-1,4-dithiane; p-Dithiane-2,5-diol; 1,4-Dithiane-2,5-diol; 1,4-二硫-2,5-二醇; 二噻烷; 2,5-二羟基-1,4-二噻烷; 1,4-二硫-2,5-二醇; 2,5-二羟基-1,4-二噻烷; 2,5-二羟基噻二烷

Database IDs

• CAS Number: 40018-26-6
• EC Number: 254-751-6
• MDL Number: MFCD00006659
• Beilstein Number: 104402
• PubChem SID: 24901898; 162035345; 24851084; 24846832
• PubChem CID: 98330
• FEMA ID: 3826

CALCULATED PROPERTIES

• Acid pKa: 13.380727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37719026
• LogD (pH = 7.4): -0.3771907
• Log P: -0.37719026
• Molar Refractivity: 37.0144 cm^3
• Polarizability: 14.800007 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.39% at 20 °C
• Melting Point: 130 - 132°C; 130 °C (dec.)(lit.); ca 130°C dec.
• Hydrophobicity(logP): -0.986
• Organoleptic: meaty; sulfurous

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-41-43-52/53
• Safety Statements: 24-26-37/39-61; 26-36/37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318; H318-H302-H317-H402-H412
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96% (GC); ≥97%; 95%; 95+%; 96%; 97%
• Grade: NI; produced by Wacker
• Empirical Formula (Hill Notation): C4H8O2S2

DETAILS

Sigma Aldrich - W382604

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in fiber drum

Sigma Aldrich - 183954

Packaging
50, 250 g in glass bottle

Sigma Aldrich - 10883

Other Notes
prices for bulk quantities on request
Packaging
100 g in poly bottle
5 kg in poly bottle

REFERENCES

• With aldehydes in the presence of ammonia, 2-substituted 3-thiazolines are formed which can be dehydrogenated to the corresponding thiazoles with DDQ or chloranil: Synthesis, 294 (1974).
• Conjugate addition to acrylates leads to tetrahydrothiophene and dihydrothiophene derivatives: Synth. Commun., 14, 483 (1984); J. Org. Chem., 60, 844 (1995):