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

• ChemBase ID: 242026
• Molecular Formular: C9H11Cl2NO2S
• Molecular Mass: 268.16014
• Monoisotopic Mass: 266.98875496
• SMILES: S1(=O)(=O)c2c(C(C1)NC)cc(cc2)Cl.Cl
• Canonical SMILES: CNC1CS(=O)(=O)c2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C9H10ClNO2S.ClH/c1-11-8-5-14(12,13)9-3-2-6(10)4-7(8)9;/h2-4,8,11H,5H2,1H3;1H
• InChIKey: SBVVTCOCNYLBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(methylamino)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione hydrochloride
• IUPAC Traditional name: 5-chloro-3-(methylamino)-2,3-dihydro-1λ^6-benzothiophene-1,1-dione hydrochloride
• Synonyms: 5-chloro-3-(methylamino)-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD22565972
• PubChem SID: 164297936
• PubChem CID: 71756925

CALCULATED PROPERTIES

• Acid pKa: 18.218594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81052685
• LogD (pH = 7.4): 0.74573046
• Log P: 1.0163792
• Molar Refractivity: 55.319 cm^3
• Polarizability: 22.69519 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%