4-imino-4H-3,1-benzothiazine-2-thiol

• ChemBase ID: 241191
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: s1c(=N)c2c(nc1S)cccc2
• Canonical SMILES: Sc1nc2ccccc2c(=N)s1
• InChI: InChI=1S/C8H6N2S2/c9-7-5-3-1-2-4-6(5)10-8(11)12-7/h1-4,9H,(H,10,11)
• InChIKey: FSEZVWZOQJCZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-4H-3,1-benzothiazine-2-thiol
• IUPAC Traditional name: 4-imino-3,1-benzothiazine-2-thiol
• Synonyms: 4-imino-4H-3,1-benzothiazine-2-thiol

Database IDs

• MDL Number: MFCD06364471
• PubChem SID: 164297101
• PubChem CID: 2561754

CALCULATED PROPERTIES

• Acid pKa: 5.2645903
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3882005
• LogD (pH = 7.4): 2.5831168
• Log P: 2.5831304
• Molar Refractivity: 67.6237 cm^3
• Polarizability: 20.889944 Å^3
• Polar Surface Area: 36.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%