3-amino-6-methyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 240246
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: S1(=O)(=O)C=C(c2c1cc(cc2)C)N
• Canonical SMILES: Cc1ccc2c(c1)S(=O)(=O)C=C2N
• InChI: InChI=1S/C9H9NO2S/c1-6-2-3-7-8(10)5-13(11,12)9(7)4-6/h2-5H,10H2,1H3
• InChIKey: VNFKLEUIKFRJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392096
• PubChem SID: 164296156
• PubChem CID: 71756509

CALCULATED PROPERTIES

• Acid pKa: 19.620832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29845756
• LogD (pH = 7.4): 0.29848856
• Log P: 0.29848897
• Molar Refractivity: 51.8997 cm^3
• Polarizability: 20.154175 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%