3-amino-2,6-dimethyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 240889
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: S1(=O)(=O)C(=C(c2c1cc(cc2)C)N)C
• Canonical SMILES: Cc1ccc2c(c1)S(=O)(=O)C(=C2N)C
• InChI: InChI=1S/C10H11NO2S/c1-6-3-4-8-9(5-6)14(12,13)7(2)10(8)11/h3-5H,11H2,1-2H3
• InChIKey: JBPPRUSENZOROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,6-dimethyl-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 3-amino-2,6-dimethyl-1λ^6-benzothiophene-1,1-dione
• Synonyms: 3-amino-2,6-dimethyl-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD22578451
• PubChem SID: 164296799
• PubChem CID: 71756652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5996906
• LogD (pH = 7.4): 0.5997221
• Log P: 0.5997225
• Molar Refractivity: 57.6254 cm^3
• Polarizability: 21.991201 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%