3,4-dimethyl-1,2-dihydrobiphenylene-1,2-dithione

• ChemBase ID: 109985
• Molecular Formular: C14H10S2
• Molecular Mass: 242.3592
• Monoisotopic Mass: 242.02239232
• SMILES: Cc1c(C)c2=c(c(=S)c1=S)c1c2cccc1
• Canonical SMILES: Cc1c(=S)c(=S)c2=c(c1C)c1c2cccc1
• InChI: InChI=1S/C14H10S2/c1-7-8(2)13(15)14(16)12-10-6-4-3-5-9(10)11(7)12/h3-6H,1-2H3
• InChIKey: LQIWCFQYSQQZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1,2-dihydrobiphenylene-1,2-dithione
• IUPAC Traditional name: 3,4-dimethylbiphenylene-1,2-dithione
• Synonyms: DIMETHYL DIPHENYLENE DISULFIDE

Database IDs

• CAS Number: 135-58-0
• PubChem SID: 162095697
• PubChem CID: 44135541

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4935503
• LogD (pH = 7.4): 4.4935503
• Log P: 4.4935503
• Molar Refractivity: 78.571 cm^3
• Polarizability: 30.293474 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213283

MP Biomedicals Rare Chemical collection