2-[bis(benzylsulfanyl)-2H-1,3-dithiol-2-ylidene]-4,5-diethyl-2H-1,3-dithiole

• ChemBase ID: 15938
• Molecular Formular: C24H24S6
• Molecular Mass: 504.83736
• Monoisotopic Mass: 504.02022677
• SMILES: C\1(=C/2\SC(=C(S2)CC)CC)/SC(=C(S1)SCc1ccccc1)SCc1ccccc1
• Canonical SMILES: CCC1=C(CC)S/C(=C\2/SC(=C(S2)SCc2ccccc2)SCc2ccccc2)/S1
• InChI: InChI=1S/C24H24S6/c1-3-19-20(4-2)28-23(27-19)24-29-21(25-15-17-11-7-5-8-12-17)22(30-24)26-16-18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
• InChIKey: ZLKHAPYKCWDVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(benzylsulfanyl)-2H-1,3-dithiol-2-ylidene]-4,5-diethyl-2H-1,3-dithiole
• IUPAC Traditional name: 2-[bis(benzylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-diethyl-1,3-dithiole
• Synonyms: Diethyl bis-(benzylthio)tetrathiafulvalene

Database IDs

• CAS Number: 698359-01-2
• MDL Number: MFCD06800555
• PubChem SID: 160979245
• PubChem CID: 26188716

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.43231
• LogD (pH = 7.4): 9.43231
• Log P: 9.43231
• Molar Refractivity: 189.1306 cm^3
• Polarizability: 58.437706 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%