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66946-48-3 molecular structure
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2-{2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine

ChemBase ID: 147718
Molecular Formular: C10H8S8
Molecular Mass: 384.69052
Monoisotopic Mass: 383.83916826
SMILES and InChIs

SMILES:
C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2
Canonical SMILES:
C1CSC2=C(S1)S/C(=C/1\SC3=C(S1)SCCS3)/S2
InChI:
InChI=1S/C10H8S8/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7/h1-4H2
InChIKey:
LZJCVNLYDXCIBG-UHFFFAOYSA-N

Cite this record

CBID:147718 http://www.chembase.cn/molecule-147718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine
IUPAC Traditional name
2-{5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiine
Synonyms
BEDT-TTF
Bi[5,6-dihydro-1,3-dithiolo[4,5-b][1,4]-dithiine-2-ylidene]
Bis(ethylenedithio)tetrathiafulvalene
Bis(ethylenedithiolo)tetrathiafulvalene
二[5,6-二氢-1,3-二硫代[4,5-b][1,4]-二噻烯基-2-烯]
双(亚乙基二硫醇)四硫代富瓦烯
CAS Number
66946-48-3
MDL Number
MFCD00059710
Beilstein Number
1653830
PubChem SID
162241902
24862288
24848687
PubChem CID
633432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 633432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 5.9766145  Molar Refractivity 160.1086 cm3
Polarizability 40.22459 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
LogD (pH = 5.5) 5.9766145  LogD (pH = 7.4) 5.9766145 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder- Packaged under Argon expand Show data source
Melting Point
~260 °C (dec.)(lit.) expand Show data source
238°C dec. expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (S) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H8S8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362026 external link
Packaging
500 mg in glass bottle
Application
Used as a component for organic superconductors.1
Sigma Aldrich - 14485 external link
Other Notes
Electron donor employed in the preparation of organic metals and superconductors1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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