1,2,3-benzotriazine-4-thiol

• ChemBase ID: 255738
• Molecular Formular: C7H5N3S
• Molecular Mass: 163.1997
• Monoisotopic Mass: 163.02041818
• SMILES: n1nc(c2c(n1)cccc2)S
• Canonical SMILES: Sc1nnnc2c1cccc2
• InChI: InChI=1S/C7H5N3S/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
• InChIKey: SOHTXRQJQMFAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00769624
• PubChem SID: 164311648
• PubChem CID: 3005834

CALCULATED PROPERTIES

• Acid pKa: 7.513508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1479267
• LogD (pH = 7.4): 0.9163397
• Log P: 1.1519586
• Molar Refractivity: 48.0292 cm^3
• Polarizability: 18.255346 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%