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

• ChemBase ID: 15942
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: C1(=O)C(=C(C(=O)c2ccccc12)SC)SC
• Canonical SMILES: CSC1=C(SC)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10O2S2/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
• InChIKey: YNEAIJHYQCGCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55699-85-9
• MDL Number: MFCD00666937
• PubChem SID: 160979249
• PubChem CID: 351827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2580497
• LogD (pH = 7.4): 2.2580497
• Log P: 2.2580497
• Molar Refractivity: 71.674 cm^3
• Polarizability: 26.678732 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%