2-(4,5,6,7-tetrahydro-2H-1,3-benzodithiol-2-ylidene)-4,5,6,7-tetrahydro-2H-1,3-benzodithiole

• ChemBase ID: 137868
• Molecular Formular: C14H16S4
• Molecular Mass: 312.53684
• Monoisotopic Mass: 312.01348451
• SMILES: C1CCC2=C(C1)S/C(=C/1\SC3=C(S1)CCCC3)/S2
• Canonical SMILES: C1CCC2=C(C1)S/C(=C/1\SC3=C(S1)CCCC3)/S2
• InChI: InChI=1S/C14H16S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H2
• InChIKey: UCKWGUYMPUVGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-2H-1,3-benzodithiol-2-ylidene)-4,5,6,7-tetrahydro-2H-1,3-benzodithiole
• IUPAC Traditional name: 2-(4,5,6,7-tetrahydro-1,3-benzodithiol-2-ylidene)-4,5,6,7-tetrahydro-1,3-benzodithiole
• Synonyms: 4,4′,5,5′,6,6′,7,7′-Octahydrodibenzotetrathiafulvalene; 4,4′,5,5′,6,6′,7,7′-八氢二苯并四硫富瓦烯

Database IDs

• CAS Number: 35079-58-4
• MDL Number: MFCD00075525
• PubChem SID: 162232129; 24862948
• PubChem CID: 3359282

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0959806
• LogD (pH = 7.4): 4.0959806
• Log P: 4.0959806
• Molar Refractivity: 112.7758 cm^3
• Polarizability: 35.240265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(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): C14H16S4