2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

• ChemBase ID: 158470
• Molecular Formular: C18H8N4S4
• Molecular Mass: 408.54292
• Monoisotopic Mass: 407.96318028
• SMILES: c1cc(=C(C#N)C#N)ccc1=C(C#N)C#N.C1=CS/C(=C/2\SC=CS2)/S1
• Canonical SMILES: C1=CS/C(=C\2/SC=CS2)/S1.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
• InChI: InChI=1S/C12H4N4.C6H4S4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-8-5(7-1)6-9-3-4-10-6/h1-4H;1-4H
• InChIKey: OIXMVDHMELKBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole; 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• IUPAC Traditional name: tetracyanoquinodimethane; tetrathiafulvalene
• Synonyms: TCNQ-TTF; TTF-TCNQ; 7,7,8,8-Tetracyanoquinodimethane Tetrathiafulvalene salt; Tetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane salt; 四硫富瓦烯-7,7,8,8-四氰二甲烷喹啉; 四硫富瓦烯 7,7,8,8-四氰基对二次甲基苯醌盐

Database IDs

• CAS Number: 40210-84-2
• MDL Number: MFCD10566936
• PubChem SID: 162252606
• PubChem CID: 9844358

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7475403
• LogD (pH = 7.4): 0.7475403
• Log P: 0.7475403
• Molar Refractivity: 61.1884 cm^3
• Polarizability: 20.516354 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~230 °C (dec.)

Safety Information

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

Product Information

• Purity: ≥97.0% (CHNS)
• Grade: purum
• Empirical Formula (Hill Notation): C6H4S4 · C12H4N4

DETAILS

Sigma Aldrich - 90548

General description
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