3-(benzylsulfanyl)-2,3-dihydro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 235336
• Molecular Formular: C15H14O2S2
• Molecular Mass: 290.40046
• Monoisotopic Mass: 290.04352169
• SMILES: S1(=O)(=O)CC(c2c1cccc2)SCc1ccccc1
• Canonical SMILES: O=S1(=O)CC(c2c1cccc2)SCc1ccccc1
• InChI: InChI=1S/C15H14O2S2/c16-19(17)11-14(13-8-4-5-9-15(13)19)18-10-12-6-2-1-3-7-12/h1-9,14H,10-11H2
• InChIKey: ZSSLGRPFXGVSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfanyl)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 3-(benzylsulfanyl)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione
• Synonyms: 3-(benzylsulfanyl)-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD22056404
• PubChem SID: 164291246
• PubChem CID: 22092215

CALCULATED PROPERTIES

• Acid pKa: 18.447718
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.163978
• LogD (pH = 7.4): 3.163978
• Log P: 3.163978
• Molar Refractivity: 79.5497 cm^3
• Polarizability: 31.913183 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%