3-amino-2-methyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 240890
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: S1(=O)(=O)C(=C(c2c1cccc2)N)C
• Canonical SMILES: NC1=C(C)S(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H9NO2S/c1-6-9(10)7-4-2-3-5-8(7)13(6,11)12/h2-5H,10H2,1H3
• InChIKey: NPOTZCAVWDMPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578452
• PubChem SID: 164296800
• PubChem CID: 71756653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08627501
• LogD (pH = 7.4): 0.0863008
• Log P: 0.08630113
• Molar Refractivity: 52.5842 cm^3
• Polarizability: 20.229498 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%