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40018-26-6 molecular structure
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1,4-dithiane-2,5-diol

ChemBase ID: 69619
Molecular Formular: C4H8O2S2
Molecular Mass: 152.23512
Monoisotopic Mass: 151.9965715
SMILES and InChIs

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

Cite this record

CBID:69619 http://www.chembase.cn/molecule-69619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.380727  H Acceptors
H Donor LogD (pH = 5.5) -0.37719026 
LogD (pH = 7.4) -0.3771907  Log P -0.37719026 
Molar Refractivity 37.0144 cm3 Polarizability 14.800007 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.39% at 20 °C expand Show data source
Melting Point
130 - 132°C expand Show data source
130 °C (dec.)(lit.) expand Show data source
ca 130°C dec. expand Show data source
Hydrophobicity(logP)
-0.986 expand Show data source
Organoleptic
meaty; sulfurous expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-41-43-52/53 expand Show data source
Safety Statements
24-26-37/39-61 expand Show data source
26-36/37/39-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H318 expand Show data source
H318-H302-H317-H402-H412 expand Show data source
GHS Precautionary statements
P261-P280-P305+P351+P338-P302+P352-P321-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96% (GC) expand Show data source
≥97% expand Show data source
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
NI expand Show data source
produced by Wacker expand Show data source
Empirical Formula (Hill Notation)
C4H8O2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W382604 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in fiber drum
Sigma Aldrich - 183954 external link
Packaging
50, 250 g in glass bottle
Sigma Aldrich - 10883 external link
Other Notes
prices for bulk quantities on request
Packaging
100 g in poly bottle
5 kg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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):
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PATENTS

PATENTS

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INTERNET

INTERNET

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