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

• ChemBase ID: 101628
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: S1(=O)(=O)Cc2c(C1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)CS(=O)(=O)C2
• InChI: InChI=1S/C8H9NO2S/c9-8-2-1-6-4-12(10,11)5-7(6)3-8/h1-3H,4-5,9H2
• InChIKey: HFUIQDXPKOCDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dihydro-2λ^6-benzothiophene-2,2-dione
• IUPAC Traditional name: 5-amino-1,3-dihydro-2λ^6-benzothiophene-2,2-dione
• Synonyms: 2,2-dioxo-1,3-dihydrobenzo[c]thiophene-5yl amine

Database IDs

• CAS Number: 70654-85-2
• MDL Number: MFCD00178261
• PubChem SID: 162087599
• PubChem CID: 2821917

CALCULATED PROPERTIES

• Acid pKa: 19.206661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35988423
• LogD (pH = 7.4): -0.34994704
• Log P: -0.34981886
• Molar Refractivity: 48.2346 cm^3
• Polarizability: 18.604132 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH