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

• ChemBase ID: 148341
• Molecular Formular: C18H12S4
• Molecular Mass: 356.54788
• Monoisotopic Mass: 355.98218438
• SMILES: c1ccc(cc1)C1=CS/C(=C\2/SC=C(S2)c2ccccc2)/S1
• Canonical SMILES: c1ccc(cc1)C1=CS/C(=C\2/SC=C(S2)c2ccccc2)/S1
• InChI: InChI=1S/C18H12S4/c1-3-7-13(8-4-1)15-11-19-17(21-15)18-20-12-16(22-18)14-9-5-2-6-10-14/h1-12H
• InChIKey: UXYULNILNJCKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(4-phenyl-2H-1,3-dithiol-2-ylidene)-2H-1,3-dithiole
• IUPAC Traditional name: 4-phenyl-2-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-dithiole
• Synonyms: 4,4′-Diphenyltetrathiafulvalene; 4,4′-二苯基四噻富瓦烯

Database IDs

• CAS Number: 5152-94-3
• MDL Number: MFCD00075526
• PubChem SID: 24862949; 162242517
• PubChem CID: 6154623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3705845
• LogD (pH = 7.4): 5.3705845
• Log P: 5.3705845
• Molar Refractivity: 126.5608 cm^3
• Polarizability: 41.34725 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

Safety Information

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

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C18H12S4

DETAILS

Sigma Aldrich - 369039

Packaging
1 g in glass bottle
250 mg in glass bottle