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25423-56-7 molecular structure
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1,4,7,10-tetrathiacyclododecane

ChemBase ID: 153064
Molecular Formular: C8H16S4
Molecular Mass: 240.47264
Monoisotopic Mass: 240.01348451
SMILES and InChIs

SMILES:
C1CSCCSCCSCCS1
Canonical SMILES:
S1CCSCCSCCSCC1
InChI:
InChI=1S/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
InChIKey:
MULBAFLKPUVJKC-UHFFFAOYSA-N

Cite this record

CBID:153064 http://www.chembase.cn/molecule-153064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,7,10-tetrathiacyclododecane
IUPAC Traditional name
1,4,7,10-tetrathiacyclododecane
Synonyms
NSC 295589
Tetrathia-12-crown-4
12-Ane-S4
1,4,7,10-Tetrathiacyclododecane
四硫环十二烷
1,4,7,10-四硫环十二烷
CAS Number
25423-56-7
MDL Number
MFCD00010829
PubChem SID
24856856
162247204
PubChem CID
141206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
281360 external link Add to cart Please log in.
Data Source Data ID
PubChem 141206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.130735  LogD (pH = 7.4) 2.130735 
Log P 2.130735  Molar Refractivity 69.3164 cm3
Polarizability 26.984829 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
226-228 °C(lit.) expand Show data source
Boiling Point
160-162 °C/0.5 mmHg(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C8H16S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 281360 external link
Packaging
250 mg in glass bottle
Application
Reactant involved in:
• Studies of carbon-sulfur activation1
• Complexation of thiacrown ethers2,3,4,5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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