4-methyl-2-(4-methyl-5-phenyl-2H-1,3-dithiol-2-ylidene)-5-phenyl-2H-1,3-dithiole

• ChemBase ID: 138825
• Molecular Formular: C20H16S4
• Molecular Mass: 384.60104
• Monoisotopic Mass: 384.01348451
• SMILES: CC1=C(S/C(=C\2/SC(=C(S2)c2ccccc2)C)/S1)c1ccccc1
• Canonical SMILES: CC1=C(S/C(=C/2\SC(=C(S2)C)c2ccccc2)/S1)c1ccccc1
• InChI: InChI=1S/C20H16S4/c1-13-17(15-9-5-3-6-10-15)23-19(21-13)20-22-14(2)18(24-20)16-11-7-4-8-12-16/h3-12H,1-2H3
• InChIKey: FMNLAZQSZLXKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methyl-5-phenyl-2H-1,3-dithiol-2-ylidene)-5-phenyl-2H-1,3-dithiole
• IUPAC Traditional name: 4-methyl-2-(4-methyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole
• Synonyms: 4,4′-Dimethyl-5,5′-diphenyltetrathiafulvalene; 4,4′-二甲基-5,5′-二苯基四硫富瓦烯

Database IDs

• CAS Number: 56851-13-9
• MDL Number: MFCD00082560
• PubChem SID: 162233076; 24862634
• PubChem CID: 5793779

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6686735
• LogD (pH = 7.4): 5.6686735
• Log P: 5.6686735
• Molar Refractivity: 138.0122 cm^3
• Polarizability: 45.043938 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-142 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H16S4

DETAILS

Sigma Aldrich - 366277

Packaging
1 g in glass bottle
250 mg in glass bottle