2,3-bis(octylsulfanyl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 15945
• Molecular Formular: C26H38O2S2
• Molecular Mass: 446.70872
• Monoisotopic Mass: 446.23132246
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)SCCCCCCCC)SCCCCCCCC
• Canonical SMILES: CCCCCCCCSC1=C(SCCCCCCCC)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C26H38O2S2/c1-3-5-7-9-11-15-19-29-25-23(27)21-17-13-14-18-22(21)24(28)26(25)30-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
• InChIKey: NHKODPLUMGYRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(octylsulfanyl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-bis(octylsulfanyl)naphthalene-1,4-dione
• Synonyms: 2,3-Bis(n-octylthio)-1,4-naphthalenedione

Database IDs

• CAS Number: 103049-97-4
• MDL Number: MFCD06656512
• PubChem SID: 160979252
• PubChem CID: 45075145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.254841
• LogD (pH = 7.4): 8.254841
• Log P: 8.254841
• Molar Refractivity: 136.3276 cm^3
• Polarizability: 52.493378 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%