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

• ChemBase ID: 237300
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: S1(=O)(=O)c2cc(N)ccc2CC1
• Canonical SMILES: Nc1ccc2c(c1)S(=O)(=O)CC2
• InChI: InChI=1S/C8H9NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-2,5H,3-4,9H2
• InChIKey: NDCJFBRTZJCWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808691
• PubChem SID: 164293210
• PubChem CID: 12285325

CALCULATED PROPERTIES

• Acid pKa: 19.770494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17643307
• LogD (pH = 7.4): 0.1767027
• Log P: 0.17670614
• Molar Refractivity: 47.9886 cm^3
• Polarizability: 18.573751 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%