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

• ChemBase ID: 250223
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: N1=C(SCc2c1cccc2)S
• Canonical SMILES: SC1=Nc2c(CS1)cccc2
• InChI: InChI=1S/C8H7NS2/c10-8-9-7-4-2-1-3-6(7)5-11-8/h1-4H,5H2,(H,9,10)
• InChIKey: CFQKBLDAMMCXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339560
• PubChem SID: 164306133
• PubChem CID: 3966099

CALCULATED PROPERTIES

• Acid pKa: 6.1744823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3967419
• LogD (pH = 7.4): 2.5670638
• Log P: 3.473297
• Molar Refractivity: 54.3262 cm^3
• Polarizability: 20.167332 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%