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

• ChemBase ID: 241670
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S1(=O)(=O)CC(c2c1cccc2)N.Cl
• Canonical SMILES: NC1CS(=O)(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C8H9NO2S.ClH/c9-7-5-12(10,11)8-4-2-1-3-6(7)8;/h1-4,7H,5,9H2;1H
• InChIKey: JWGIERZTZOJHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565891
• PubChem SID: 164297580
• PubChem CID: 71756835

CALCULATED PROPERTIES

• Acid pKa: 18.387865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9868888
• LogD (pH = 7.4): -0.37413672
• Log P: -0.020245861
• Molar Refractivity: 45.7396 cm^3
• Polarizability: 18.94685 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%