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

• ChemBase ID: 15943
• Molecular Formular: C18H22O2S2
• Molecular Mass: 334.49608
• Monoisotopic Mass: 334.10612194
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)SCCCC)SCCCC
• Canonical SMILES: CCCCSC1=C(SCCCC)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H22O2S2/c1-3-5-11-21-17-15(19)13-9-7-8-10-14(13)16(20)18(17)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: KZJVVMVXUXJHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 671189-54-1
• MDL Number: MFCD06656510
• PubChem SID: 160979250
• PubChem CID: 26188718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.698292
• LogD (pH = 7.4): 4.698292
• Log P: 4.698292
• Molar Refractivity: 99.5196 cm^3
• Polarizability: 37.735996 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%