{[2-methyl-1-(phenylsulfanyl)propyl]sulfanyl}benzene

• ChemBase ID: 83435
• Molecular Formular: C16H18S2
• Molecular Mass: 274.44412
• Monoisotopic Mass: 274.08499258
• SMILES: S(c1ccccc1)C(Sc1ccccc1)C(C)C
• Canonical SMILES: CC(C(Sc1ccccc1)Sc1ccccc1)C
• InChI: InChI=1S/C16H18S2/c1-13(2)16(17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16H,1-2H3
• InChIKey: VOMJLHMJSYOQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-methyl-1-(phenylsulfanyl)propyl]sulfanyl}benzene
• IUPAC Traditional name: {[2-methyl-1-(phenylsulfanyl)propyl]sulfanyl}benzene
• Synonyms: 1-{[2-methyl-1-(phenylthio)propyl]thio}benzene

Database IDs

• MDL Number: MFCD00101181
• PubChem SID: 162070553
• PubChem CID: 2780292

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.891637
• LogD (pH = 7.4): 5.891637
• Log P: 5.891637
• Molar Refractivity: 84.5412 cm^3
• Polarizability: 33.463676 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false