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

• ChemBase ID: 15944
• Molecular Formular: C22H30O2S2
• Molecular Mass: 390.6024
• Monoisotopic Mass: 390.1687222
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)SCCCCCC)SCCCCCC
• Canonical SMILES: CCCCCCSC1=C(SCCCCCC)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H30O2S2/c1-3-5-7-11-15-25-21-19(23)17-13-9-10-14-18(17)20(24)22(21)26-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
• InChIKey: NAROQAYBHJKVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06656511
• PubChem SID: 160979251
• PubChem CID: 26188719

CALCULATED PROPERTIES

• LogD (pH = 5.5): 6.4765663
• LogD (pH = 7.4): 6.4765663
• Log P: 6.4765663
• Molar Refractivity: 117.9236 cm^3
• Polarizability: 45.113243 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%