3-methyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 261369
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: S1(=O)(=O)C=C(c2c1cccc2)C
• Canonical SMILES: CC1=CS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H8O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h2-6H,1H3
• InChIKey: DCAZNDCIMXHKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 3-methyl-1λ^6-benzothiophene-1,1-dione
• Synonyms: 3-methyl-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD08695411
• PubChem SID: 164317279
• PubChem CID: 138741

CALCULATED PROPERTIES

• Acid pKa: 19.228758
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.47519
• LogD (pH = 7.4): 1.47519
• Log P: 1.47519
• Molar Refractivity: 47.5907 cm^3
• Polarizability: 19.088182 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%