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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 66946-48-3
• MDL Number: MFCD00059710
• Beilstein Number: 1653830
• PubChem SID: 162241902; 24862288; 24848687
• PubChem CID: 633432

CALCULATED PROPERTIES

• Log P: 5.9766145
• Molar Refractivity: 160.1086 cm^3
• Polarizability: 40.22459 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9766145
• LogD (pH = 7.4): 5.9766145

PROPERTIES

Physical Property

• Apperance: Powder- Packaged under Argon
• Melting Point: ~260 °C (dec.)(lit.); 238°C dec.

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (S); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H8S8

DETAILS

Sigma Aldrich - 362026

Packaging
500 mg in glass bottle
Application
Used as a component for organic superconductors.1

Sigma Aldrich - 14485

Other Notes
Electron donor employed in the preparation of organic metals and superconductors1,2,3