3-(methylamino)-2,3-dihydro-1λ6-benzothiophene-1,1-dione hydrochloride

• ChemBase ID: 242288
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: S1(=O)(=O)CC(c2c1cccc2)NC.Cl
• Canonical SMILES: CNC1CS(=O)(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO2S.ClH/c1-10-8-6-13(11,12)9-5-3-2-4-7(8)9;/h2-5,8,10H,6H2,1H3;1H
• InChIKey: SRZWKVDNYWIQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566016
• PubChem SID: 164298198
• PubChem CID: 71756980

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.542885
• LogD (pH = 7.4): 0.07334136
• Log P: 0.41233453
• Molar Refractivity: 50.5142 cm^3
• Polarizability: 20.784163 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.356632
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.143

Product Information

• Purity: 95%